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_v11-8a44215d/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: 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_v11-8a44215d/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: 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_v11-8a44215d/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: 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_v11-8a44215d/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: 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_v11-8a44215d/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: 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_v11-8a44215d/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: 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_v11-8a44215d/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: 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_v11-8a44215d/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: 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_v11-8a44215d/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: 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_v11-8a44215d/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: 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: -639.489545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.489545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.289545 (E_RNA) where: Base-Base interactions energy: -364.798 where: short stacking energy: -128.808 Base-Backbone interact. energy: 17.132 local terms energy: -167.623492 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -639.489545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.489545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.289545 (E_RNA) where: Base-Base interactions energy: -364.798 where: short stacking energy: -128.808 Base-Backbone interact. energy: 17.132 local terms energy: -167.623492 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -639.489545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.489545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.289545 (E_RNA) where: Base-Base interactions energy: -364.798 where: short stacking energy: -128.808 Base-Backbone interact. energy: 17.132 local terms energy: -167.623492 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -639.489545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.489545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.289545 (E_RNA) where: Base-Base interactions energy: -364.798 where: short stacking energy: -128.808 Base-Backbone interact. energy: 17.132 local terms energy: -167.623492 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -639.489545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.489545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.289545 (E_RNA) where: Base-Base interactions energy: -364.798 where: short stacking energy: -128.808 Base-Backbone interact. energy: 17.132 local terms energy: -167.623492 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -639.489545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.489545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.289545 (E_RNA) where: Base-Base interactions energy: -364.798 where: short stacking energy: -128.808 Base-Backbone interact. energy: 17.132 local terms energy: -167.623492 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -639.489545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.489545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.289545 (E_RNA) where: Base-Base interactions energy: -364.798 where: short stacking energy: -128.808 Base-Backbone interact. energy: 17.132 local terms energy: -167.623492 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -639.489545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.489545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.289545 (E_RNA) where: Base-Base interactions energy: -364.798 where: short stacking energy: -128.808 Base-Backbone interact. energy: 17.132 local terms energy: -167.623492 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -639.489545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.489545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.289545 (E_RNA) where: Base-Base interactions energy: -364.798 where: short stacking energy: -128.808 Base-Backbone interact. energy: 17.132 local terms energy: -167.623492 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -639.489545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.489545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.289545 (E_RNA) where: Base-Base interactions energy: -364.798 where: short stacking energy: -128.808 Base-Backbone interact. energy: 17.132 local terms energy: -167.623492 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -774.850415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.850415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.250415 (E_RNA) where: Base-Base interactions energy: -435.511 where: short stacking energy: -166.391 Base-Backbone interact. energy: -2.966 local terms energy: -206.773564 where: bonds (distance) C4'-P energy: -44.930 bonds (distance) P-C4' energy: -41.415 flat angles C4'-P-C4' energy: -41.189 flat angles P-C4'-P energy: -33.759 tors. eta vs tors. theta energy: -45.480 Dist. restrs. and SS energy: -129.600 (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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -770.750323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.750323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.350323 (E_RNA) where: Base-Base interactions energy: -431.262 where: short stacking energy: -159.216 Base-Backbone interact. energy: -3.139 local terms energy: -204.949621 where: bonds (distance) C4'-P energy: -46.577 bonds (distance) P-C4' energy: -36.783 flat angles C4'-P-C4' energy: -45.910 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -46.838 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: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -776.842469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.842469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.442469 (E_RNA) where: Base-Base interactions energy: -435.804 where: short stacking energy: -165.375 Base-Backbone interact. energy: -3.939 local terms energy: -205.699371 where: bonds (distance) C4'-P energy: -43.609 bonds (distance) P-C4' energy: -39.567 flat angles C4'-P-C4' energy: -43.676 flat angles P-C4'-P energy: -32.177 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: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -764.261931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.261931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.461931 (E_RNA) where: Base-Base interactions energy: -414.671 where: short stacking energy: -168.071 Base-Backbone interact. energy: -3.471 local terms energy: -218.319771 where: bonds (distance) C4'-P energy: -48.295 bonds (distance) P-C4' energy: -43.862 flat angles C4'-P-C4' energy: -42.651 flat angles P-C4'-P energy: -34.429 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: -127.800 (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: 2 Temperature: 1.100000 Total energy: -776.800959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.800959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.000959 (E_RNA) where: Base-Base interactions energy: -434.004 where: short stacking energy: -167.852 Base-Backbone interact. energy: -3.121 local terms energy: -211.876584 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -42.016 flat angles C4'-P-C4' energy: -43.649 flat angles P-C4'-P energy: -32.789 tors. eta vs tors. theta energy: -47.715 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -764.330084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.330084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.530084 (E_RNA) where: Base-Base interactions energy: -426.317 where: short stacking energy: -163.569 Base-Backbone interact. energy: -3.063 local terms energy: -207.149720 where: bonds (distance) C4'-P energy: -46.179 bonds (distance) P-C4' energy: -40.272 flat angles C4'-P-C4' energy: -42.640 flat angles P-C4'-P energy: -32.735 tors. eta vs tors. theta energy: -45.323 Dist. restrs. and SS energy: -127.800 (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: 2 Temperature: 1.200000 Total energy: -760.900789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.900789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.100789 (E_RNA) where: Base-Base interactions energy: -416.004 where: short stacking energy: -154.537 Base-Backbone interact. energy: -3.230 local terms energy: -213.866641 where: bonds (distance) C4'-P energy: -44.644 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -45.529 flat angles P-C4'-P energy: -34.702 tors. eta vs tors. theta energy: -44.818 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -758.252362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.252362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.452362 (E_RNA) where: Base-Base interactions energy: -414.988 where: short stacking energy: -155.706 Base-Backbone interact. energy: -3.130 local terms energy: -212.334695 where: bonds (distance) C4'-P energy: -46.688 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -44.657 flat angles P-C4'-P energy: -30.878 tors. eta vs tors. theta energy: -45.908 Dist. restrs. and SS energy: -127.800 (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: 2 Temperature: 1.300000 Total energy: -745.505327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.505327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.505327 (E_RNA) where: Base-Base interactions energy: -411.024 where: short stacking energy: -158.986 Base-Backbone interact. energy: -3.453 local terms energy: -205.028616 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: -41.712 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -749.576228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.576228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.576228 (E_RNA) where: Base-Base interactions energy: -414.637 where: short stacking energy: -159.306 Base-Backbone interact. energy: -3.297 local terms energy: -205.642517 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -38.570 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: -45.230 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -783.831764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.831764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.431764 (E_RNA) where: Base-Base interactions energy: -434.152 where: short stacking energy: -168.074 Base-Backbone interact. energy: -3.108 local terms energy: -215.171364 where: bonds (distance) C4'-P energy: -47.141 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -42.086 flat angles P-C4'-P energy: -36.584 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: -131.400 (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: -794.933064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.933064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.533064 (E_RNA) where: Base-Base interactions energy: -444.910 where: short stacking energy: -176.080 Base-Backbone interact. energy: -3.061 local terms energy: -215.561606 where: bonds (distance) C4'-P energy: -45.079 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -42.557 flat angles P-C4'-P energy: -35.501 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: -131.400 (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: 3 Temperature: 1.000000 Total energy: -782.512286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.512286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.112286 (E_RNA) where: Base-Base interactions energy: -432.736 where: short stacking energy: -170.207 Base-Backbone interact. energy: -2.937 local terms energy: -215.439787 where: bonds (distance) C4'-P energy: -43.696 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -45.862 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -48.502 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: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -783.606363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.606363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.206363 (E_RNA) where: Base-Base interactions energy: -435.559 where: short stacking energy: -170.997 Base-Backbone interact. energy: -3.413 local terms energy: -213.234955 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -45.206 flat angles C4'-P-C4' energy: -40.560 flat angles P-C4'-P energy: -32.252 tors. eta vs tors. theta energy: -49.666 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: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -765.287192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.287192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.087192 (E_RNA) where: Base-Base interactions energy: -412.336 where: short stacking energy: -157.498 Base-Backbone interact. energy: -3.189 local terms energy: -216.562201 where: bonds (distance) C4'-P energy: -46.056 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -44.262 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -48.092 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: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -767.842031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.842031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.642031 (E_RNA) where: Base-Base interactions energy: -421.828 where: short stacking energy: -166.456 Base-Backbone interact. energy: -3.326 local terms energy: -209.488099 where: bonds (distance) C4'-P energy: -44.101 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -42.646 flat angles P-C4'-P energy: -34.012 tors. eta vs tors. theta energy: -45.758 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: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -764.854795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.854795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.854795 (E_RNA) where: Base-Base interactions energy: -422.916 where: short stacking energy: -160.087 Base-Backbone interact. energy: -3.026 local terms energy: -212.912476 where: bonds (distance) C4'-P energy: -46.657 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -44.520 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -748.308333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.308333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.308333 (E_RNA) where: Base-Base interactions energy: -411.360 where: short stacking energy: -152.597 Base-Backbone interact. energy: -3.342 local terms energy: -207.606537 where: bonds (distance) C4'-P energy: -45.827 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -41.223 flat angles P-C4'-P energy: -32.701 tors. eta vs tors. theta energy: -43.965 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -746.172804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.172804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.772804 (E_RNA) where: Base-Base interactions energy: -402.866 where: short stacking energy: -155.249 Base-Backbone interact. energy: -3.542 local terms energy: -208.365533 where: bonds (distance) C4'-P energy: -45.700 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -43.593 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -44.478 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -751.824368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.824368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.424368 (E_RNA) where: Base-Base interactions energy: -409.113 where: short stacking energy: -160.616 Base-Backbone interact. energy: -2.966 local terms energy: -208.344964 where: bonds (distance) C4'-P energy: -42.727 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -42.305 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: -131.400 (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: -783.812078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.812078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.412078 (E_RNA) where: Base-Base interactions energy: -434.257 where: short stacking energy: -172.903 Base-Backbone interact. energy: -2.394 local terms energy: -215.760893 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -47.620 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: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -785.379702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.379702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.979702 (E_RNA) where: Base-Base interactions energy: -438.058 where: short stacking energy: -163.227 Base-Backbone interact. energy: -1.426 local terms energy: -214.495667 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -42.587 flat angles P-C4'-P energy: -35.511 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: -131.400 (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: 4 Temperature: 1.000000 Total energy: -779.000964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.000964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.600964 (E_RNA) where: Base-Base interactions energy: -433.780 where: short stacking energy: -168.688 Base-Backbone interact. energy: -2.925 local terms energy: -210.896081 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -45.363 flat angles P-C4'-P energy: -31.493 tors. eta vs tors. theta energy: -46.111 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: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -773.247235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.247235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.847235 (E_RNA) where: Base-Base interactions energy: -431.144 where: short stacking energy: -161.959 Base-Backbone interact. energy: -3.309 local terms energy: -207.393972 where: bonds (distance) C4'-P energy: -45.997 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -41.757 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: -131.400 (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: 4 Temperature: 1.100000 Total energy: -763.313077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.313077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.913077 (E_RNA) where: Base-Base interactions energy: -419.931 where: short stacking energy: -153.162 Base-Backbone interact. energy: -2.943 local terms energy: -209.038775 where: bonds (distance) C4'-P energy: -45.546 bonds (distance) P-C4' energy: -44.993 flat angles C4'-P-C4' energy: -39.344 flat angles P-C4'-P energy: -32.472 tors. eta vs tors. theta energy: -46.685 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: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -761.624202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.624202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.424202 (E_RNA) where: Base-Base interactions energy: -409.217 where: short stacking energy: -155.414 Base-Backbone interact. energy: -2.961 local terms energy: -216.246184 where: bonds (distance) C4'-P energy: -46.119 bonds (distance) P-C4' energy: -44.071 flat angles C4'-P-C4' energy: -44.553 flat angles P-C4'-P energy: -36.440 tors. eta vs tors. theta energy: -45.063 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: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -767.180668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.180668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.780668 (E_RNA) where: Base-Base interactions energy: -431.951 where: short stacking energy: -158.036 Base-Backbone interact. energy: -2.409 local terms energy: -201.420527 where: bonds (distance) C4'-P energy: -42.926 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -39.706 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -44.540 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: 4 Temperature: 1.250000 Total energy: -757.738893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.738893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.538893 (E_RNA) where: Base-Base interactions energy: -410.033 where: short stacking energy: -157.608 Base-Backbone interact. energy: -3.120 local terms energy: -211.385704 where: bonds (distance) C4'-P energy: -45.274 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -45.577 flat angles P-C4'-P energy: -31.234 tors. eta vs tors. theta energy: -45.830 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: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -757.244211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.244211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.844211 (E_RNA) where: Base-Base interactions energy: -418.197 where: short stacking energy: -159.609 Base-Backbone interact. energy: -3.065 local terms energy: -204.582989 where: bonds (distance) C4'-P energy: -45.413 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -42.547 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -44.450 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: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -747.836753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.836753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.236753 (E_RNA) where: Base-Base interactions energy: -406.903 where: short stacking energy: -155.312 Base-Backbone interact. energy: -3.206 local terms energy: -208.127762 where: bonds (distance) C4'-P energy: -43.899 bonds (distance) P-C4' energy: -45.209 flat angles C4'-P-C4' energy: -46.578 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -42.402 Dist. restrs. and SS energy: -129.600 (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: 5 Temperature: 0.900000 Total energy: -782.532854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.532854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.332854 (E_RNA) where: Base-Base interactions energy: -431.231 where: short stacking energy: -166.987 Base-Backbone interact. energy: -3.262 local terms energy: -214.840190 where: bonds (distance) C4'-P energy: -47.176 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -44.513 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -47.699 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: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -778.823339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.823339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.423339 (E_RNA) where: Base-Base interactions energy: -426.646 where: short stacking energy: -164.427 Base-Backbone interact. energy: -3.106 local terms energy: -217.671464 where: bonds (distance) C4'-P energy: -46.483 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -44.696 flat angles P-C4'-P energy: -34.014 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: -131.400 (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: 5 Temperature: 1.000000 Total energy: -783.274982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.274982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.874982 (E_RNA) where: Base-Base interactions energy: -435.777 where: short stacking energy: -175.686 Base-Backbone interact. energy: -2.991 local terms energy: -213.106470 where: bonds (distance) C4'-P energy: -47.468 bonds (distance) P-C4' energy: -42.599 flat angles C4'-P-C4' energy: -43.583 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -49.780 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: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -767.207167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.207167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.807167 (E_RNA) where: Base-Base interactions energy: -437.072 where: short stacking energy: -163.577 Base-Backbone interact. energy: -3.357 local terms energy: -195.378047 where: bonds (distance) C4'-P energy: -38.947 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -40.284 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -45.714 Dist. restrs. and SS energy: -131.400 (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: 5 Temperature: 1.100000 Total energy: -774.943572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.943572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.543572 (E_RNA) where: Base-Base interactions energy: -432.653 where: short stacking energy: -160.186 Base-Backbone interact. energy: -3.012 local terms energy: -207.877885 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -43.429 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -46.147 Dist. restrs. and SS energy: -131.400 (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: -768.112500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.112500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.712500 (E_RNA) where: Base-Base interactions energy: -427.265 where: short stacking energy: -163.015 Base-Backbone interact. energy: -2.590 local terms energy: -206.857312 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -41.570 flat angles C4'-P-C4' energy: -42.507 flat angles P-C4'-P energy: -30.431 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: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -758.661085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.661085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.661085 (E_RNA) where: Base-Base interactions energy: -418.870 where: short stacking energy: -163.632 Base-Backbone interact. energy: -3.404 local terms energy: -210.386931 where: bonds (distance) C4'-P energy: -46.813 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -45.873 flat angles P-C4'-P energy: -32.641 tors. eta vs tors. theta energy: -44.053 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -767.196777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.196777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.796777 (E_RNA) where: Base-Base interactions energy: -420.866 where: short stacking energy: -156.374 Base-Backbone interact. energy: -3.056 local terms energy: -211.874967 where: bonds (distance) C4'-P energy: -47.346 bonds (distance) P-C4' energy: -42.467 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -47.851 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: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -745.630483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.630483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.430483 (E_RNA) where: Base-Base interactions energy: -405.168 where: short stacking energy: -150.192 Base-Backbone interact. energy: -3.047 local terms energy: -204.216194 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -43.716 flat angles C4'-P-C4' energy: -42.884 flat angles P-C4'-P energy: -30.544 tors. eta vs tors. theta energy: -42.685 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: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -762.710413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.710413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.310413 (E_RNA) where: Base-Base interactions energy: -426.023 where: short stacking energy: -161.164 Base-Backbone interact. energy: -4.724 local terms energy: -200.562632 where: bonds (distance) C4'-P energy: -37.973 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -39.591 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: -48.094 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: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -790.502706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.502706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.902706 (E_RNA) where: Base-Base interactions energy: -441.674 where: short stacking energy: -174.872 Base-Backbone interact. energy: -3.248 local terms energy: -215.979998 where: bonds (distance) C4'-P energy: -45.786 bonds (distance) P-C4' energy: -42.953 flat angles C4'-P-C4' energy: -45.889 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: -129.600 (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: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -784.574519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.574519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.174519 (E_RNA) where: Base-Base interactions energy: -434.857 where: short stacking energy: -174.859 Base-Backbone interact. energy: -2.961 local terms energy: -215.357294 where: bonds (distance) C4'-P energy: -45.923 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -43.290 flat angles P-C4'-P energy: -32.359 tors. eta vs tors. theta energy: -48.780 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: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -774.331908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.331908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.931908 (E_RNA) where: Base-Base interactions energy: -428.358 where: short stacking energy: -165.256 Base-Backbone interact. energy: -3.023 local terms energy: -211.550065 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -44.420 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -46.943 Dist. restrs. and SS energy: -131.400 (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: 6 Temperature: 1.050000 Total energy: -769.934934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.934934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.534934 (E_RNA) where: Base-Base interactions energy: -424.757 where: short stacking energy: -160.869 Base-Backbone interact. energy: -3.329 local terms energy: -210.448466 where: bonds (distance) C4'-P energy: -47.885 bonds (distance) P-C4' energy: -39.517 flat angles C4'-P-C4' energy: -42.981 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: -131.400 (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: 6 Temperature: 1.100000 Total energy: -776.727462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.727462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.527462 (E_RNA) where: Base-Base interactions energy: -426.973 where: short stacking energy: -161.803 Base-Backbone interact. energy: -2.929 local terms energy: -213.624927 where: bonds (distance) C4'-P energy: -45.123 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -44.541 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -48.630 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: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -774.720511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.720511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.320511 (E_RNA) where: Base-Base interactions energy: -427.874 where: short stacking energy: -164.956 Base-Backbone interact. energy: -2.948 local terms energy: -212.499056 where: bonds (distance) C4'-P energy: -43.142 bonds (distance) P-C4' energy: -41.437 flat angles C4'-P-C4' energy: -44.858 flat angles P-C4'-P energy: -34.673 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: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -768.980690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.980690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.580690 (E_RNA) where: Base-Base interactions energy: -433.625 where: short stacking energy: -164.357 Base-Backbone interact. energy: -3.118 local terms energy: -200.837369 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -40.974 flat angles C4'-P-C4' energy: -40.177 flat angles P-C4'-P energy: -33.267 tors. eta vs tors. theta energy: -46.183 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: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -754.169507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.169507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.769507 (E_RNA) where: Base-Base interactions energy: -415.169 where: short stacking energy: -169.836 Base-Backbone interact. energy: -0.995 local terms energy: -206.605816 where: bonds (distance) C4'-P energy: -45.044 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -40.415 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -47.454 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: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -753.349365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.349365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.949365 (E_RNA) where: Base-Base interactions energy: -426.527 where: short stacking energy: -158.700 Base-Backbone interact. energy: -3.150 local terms energy: -192.272019 where: bonds (distance) C4'-P energy: -39.161 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -44.962 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: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -749.736762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.736762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.336762 (E_RNA) where: Base-Base interactions energy: -410.271 where: short stacking energy: -149.984 Base-Backbone interact. energy: -3.446 local terms energy: -204.620052 where: bonds (distance) C4'-P energy: -47.285 bonds (distance) P-C4' energy: -40.866 flat angles C4'-P-C4' energy: -39.275 flat angles P-C4'-P energy: -34.790 tors. eta vs tors. theta energy: -42.404 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: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -786.778726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.778726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.378726 (E_RNA) where: Base-Base interactions energy: -437.585 where: short stacking energy: -168.754 Base-Backbone interact. energy: -3.632 local terms energy: -214.161216 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -44.256 flat angles P-C4'-P energy: -32.882 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: -131.400 (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: 7 Temperature: 0.950000 Total energy: -778.325847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.325847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.925847 (E_RNA) where: Base-Base interactions energy: -434.312 where: short stacking energy: -171.689 Base-Backbone interact. energy: -2.813 local terms energy: -209.800681 where: bonds (distance) C4'-P energy: -46.887 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -38.689 flat angles P-C4'-P energy: -33.135 tors. eta vs tors. theta energy: -48.388 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: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -784.043825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.043825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.843825 (E_RNA) where: Base-Base interactions energy: -435.873 where: short stacking energy: -165.738 Base-Backbone interact. energy: -3.602 local terms energy: -211.369324 where: bonds (distance) C4'-P energy: -44.172 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -46.159 flat angles P-C4'-P energy: -32.591 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: 4, replica: 1 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -773.881397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.881397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.281397 (E_RNA) where: Base-Base interactions energy: -424.252 where: short stacking energy: -165.555 Base-Backbone interact. energy: -3.007 local terms energy: -217.022160 where: bonds (distance) C4'-P energy: -46.669 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -46.540 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: -129.600 (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: 7 Temperature: 1.100000 Total energy: -766.671752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.671752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.071752 (E_RNA) where: Base-Base interactions energy: -423.949 where: short stacking energy: -164.738 Base-Backbone interact. energy: -2.961 local terms energy: -210.161790 where: bonds (distance) C4'-P energy: -46.626 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -41.791 flat angles P-C4'-P energy: -33.446 tors. eta vs tors. theta energy: -45.120 Dist. restrs. and SS energy: -129.600 (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: 7 Temperature: 1.150000 Total energy: -768.012224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.012224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.812224 (E_RNA) where: Base-Base interactions energy: -420.538 where: short stacking energy: -163.460 Base-Backbone interact. energy: -3.157 local terms energy: -211.116581 where: bonds (distance) C4'-P energy: -42.958 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -41.609 flat angles P-C4'-P energy: -35.712 tors. eta vs tors. theta energy: -47.856 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: 7, replica: 10 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -771.615649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.615649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.215649 (E_RNA) where: Base-Base interactions energy: -423.194 where: short stacking energy: -160.912 Base-Backbone interact. energy: -2.947 local terms energy: -214.074866 where: bonds (distance) C4'-P energy: -45.658 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -41.658 flat angles P-C4'-P energy: -34.296 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: -131.400 (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: 7 Temperature: 1.250000 Total energy: -761.638792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.638792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.238792 (E_RNA) where: Base-Base interactions energy: -426.166 where: short stacking energy: -152.580 Base-Backbone interact. energy: -3.146 local terms energy: -200.926775 where: bonds (distance) C4'-P energy: -42.219 bonds (distance) P-C4' energy: -36.850 flat angles C4'-P-C4' energy: -46.344 flat angles P-C4'-P energy: -31.858 tors. eta vs tors. theta energy: -43.656 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: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -754.575007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.575007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.375007 (E_RNA) where: Base-Base interactions energy: -403.080 where: short stacking energy: -155.862 Base-Backbone interact. energy: -3.053 local terms energy: -215.242572 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -45.195 flat angles P-C4'-P energy: -36.145 tors. eta vs tors. theta energy: -43.615 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: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -746.242228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.242228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.842228 (E_RNA) where: Base-Base interactions energy: -409.391 where: short stacking energy: -159.274 Base-Backbone interact. energy: -3.024 local terms energy: -202.427648 where: bonds (distance) C4'-P energy: -40.959 bonds (distance) P-C4' energy: -40.943 flat angles C4'-P-C4' energy: -45.115 flat angles P-C4'-P energy: -33.007 tors. eta vs tors. theta energy: -42.404 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: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -785.736867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.736867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.336867 (E_RNA) where: Base-Base interactions energy: -434.280 where: short stacking energy: -174.004 Base-Backbone interact. energy: -2.987 local terms energy: -217.070361 where: bonds (distance) C4'-P energy: -48.080 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -45.677 flat angles P-C4'-P energy: -30.852 tors. eta vs tors. theta energy: -49.770 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: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -779.952391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.952391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.752391 (E_RNA) where: Base-Base interactions energy: -427.182 where: short stacking energy: -162.188 Base-Backbone interact. energy: -3.024 local terms energy: -216.546223 where: bonds (distance) C4'-P energy: -46.899 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -34.934 tors. eta vs tors. theta energy: -48.203 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: 3, replica: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -780.690178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.690178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.290178 (E_RNA) where: Base-Base interactions energy: -440.944 where: short stacking energy: -171.018 Base-Backbone interact. energy: -3.031 local terms energy: -205.314900 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -41.105 flat angles C4'-P-C4' energy: -38.357 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -46.794 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: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -782.754420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.754420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.354420 (E_RNA) where: Base-Base interactions energy: -439.125 where: short stacking energy: -169.094 Base-Backbone interact. energy: -3.263 local terms energy: -208.967108 where: bonds (distance) C4'-P energy: -45.910 bonds (distance) P-C4' energy: -39.995 flat angles C4'-P-C4' energy: -43.125 flat angles P-C4'-P energy: -33.331 tors. eta vs tors. theta energy: -46.606 Dist. restrs. and SS energy: -131.400 (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: 8 Temperature: 1.100000 Total energy: -773.541925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.541925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.341925 (E_RNA) where: Base-Base interactions energy: -427.381 where: short stacking energy: -167.909 Base-Backbone interact. energy: -3.050 local terms energy: -209.910340 where: bonds (distance) C4'-P energy: -44.594 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -30.745 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: 6, replica: 9 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -770.914921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.914921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.514921 (E_RNA) where: Base-Base interactions energy: -433.845 where: short stacking energy: -166.476 Base-Backbone interact. energy: -2.986 local terms energy: -202.684794 where: bonds (distance) C4'-P energy: -43.985 bonds (distance) P-C4' energy: -41.500 flat angles C4'-P-C4' energy: -39.988 flat angles P-C4'-P energy: -31.639 tors. eta vs tors. theta energy: -45.573 Dist. restrs. and SS energy: -131.400 (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: 8 Temperature: 1.200000 Total energy: -763.406544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.406544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.206544 (E_RNA) where: Base-Base interactions energy: -418.779 where: short stacking energy: -162.230 Base-Backbone interact. energy: -2.992 local terms energy: -208.436084 where: bonds (distance) C4'-P energy: -41.743 bonds (distance) P-C4' energy: -44.299 flat angles C4'-P-C4' energy: -42.015 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -46.741 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: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -758.738722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.738722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.338722 (E_RNA) where: Base-Base interactions energy: -414.667 where: short stacking energy: -163.865 Base-Backbone interact. energy: -3.962 local terms energy: -208.709506 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -42.860 flat angles C4'-P-C4' energy: -41.924 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: -131.400 (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: 8 Temperature: 1.300000 Total energy: -749.412810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.412810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.612810 (E_RNA) where: Base-Base interactions energy: -420.231 where: short stacking energy: -152.176 Base-Backbone interact. energy: -1.619 local terms energy: -199.762349 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -41.145 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -40.348 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: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -751.530021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.530021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.130021 (E_RNA) where: Base-Base interactions energy: -408.750 where: short stacking energy: -156.644 Base-Backbone interact. energy: -3.586 local terms energy: -207.794378 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -40.832 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -31.684 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: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -785.200049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.200049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.000049 (E_RNA) where: Base-Base interactions energy: -429.791 where: short stacking energy: -166.505 Base-Backbone interact. energy: -3.849 local terms energy: -218.360218 where: bonds (distance) C4'-P energy: -47.877 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -43.221 flat angles P-C4'-P energy: -35.507 tors. eta vs tors. theta energy: -48.186 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: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -780.435763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.435763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.035763 (E_RNA) where: Base-Base interactions energy: -433.958 where: short stacking energy: -171.489 Base-Backbone interact. energy: -2.939 local terms energy: -212.138421 where: bonds (distance) C4'-P energy: -44.880 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -45.125 flat angles P-C4'-P energy: -33.635 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: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -784.918201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.918201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.718201 (E_RNA) where: Base-Base interactions energy: -434.952 where: short stacking energy: -167.745 Base-Backbone interact. energy: -3.199 local terms energy: -213.567016 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -44.529 flat angles P-C4'-P energy: -31.017 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: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -771.619030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.619030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.019030 (E_RNA) where: Base-Base interactions energy: -433.248 where: short stacking energy: -166.696 Base-Backbone interact. energy: -3.390 local terms energy: -205.380735 where: bonds (distance) C4'-P energy: -42.852 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -42.755 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -45.797 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: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -760.345194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.345194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.945194 (E_RNA) where: Base-Base interactions energy: -418.813 where: short stacking energy: -162.240 Base-Backbone interact. energy: -3.125 local terms energy: -207.007815 where: bonds (distance) C4'-P energy: -46.989 bonds (distance) P-C4' energy: -40.580 flat angles C4'-P-C4' energy: -38.612 flat angles P-C4'-P energy: -35.577 tors. eta vs tors. theta energy: -45.251 Dist. restrs. and SS energy: -131.400 (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: 9 Temperature: 1.150000 Total energy: -766.231630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.231630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.031630 (E_RNA) where: Base-Base interactions energy: -423.341 where: short stacking energy: -163.224 Base-Backbone interact. energy: -2.898 local terms energy: -206.792569 where: bonds (distance) C4'-P energy: -42.418 bonds (distance) P-C4' energy: -43.132 flat angles C4'-P-C4' energy: -43.049 flat angles P-C4'-P energy: -33.006 tors. eta vs tors. theta energy: -45.188 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: 7, replica: 9 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -761.460346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.460346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.060346 (E_RNA) where: Base-Base interactions energy: -424.460 where: short stacking energy: -161.953 Base-Backbone interact. energy: -2.554 local terms energy: -203.047223 where: bonds (distance) C4'-P energy: -43.327 bonds (distance) P-C4' energy: -39.947 flat angles C4'-P-C4' energy: -38.338 flat angles P-C4'-P energy: -33.967 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: -131.400 (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: 9 Temperature: 1.250000 Total energy: -750.570659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.570659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.170659 (E_RNA) where: Base-Base interactions energy: -415.539 where: short stacking energy: -158.543 Base-Backbone interact. energy: -3.210 local terms energy: -200.420778 where: bonds (distance) C4'-P energy: -44.094 bonds (distance) P-C4' energy: -41.300 flat angles C4'-P-C4' energy: -39.702 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -44.330 Dist. restrs. and SS energy: -131.400 (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: 9 Temperature: 1.300000 Total energy: -756.613760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.613760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.213760 (E_RNA) where: Base-Base interactions energy: -413.144 where: short stacking energy: -159.914 Base-Backbone interact. energy: -3.061 local terms energy: -209.008590 where: bonds (distance) C4'-P energy: -48.034 bonds (distance) P-C4' energy: -38.253 flat angles C4'-P-C4' energy: -43.613 flat angles P-C4'-P energy: -32.549 tors. eta vs tors. theta energy: -46.559 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: 10, replica: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -756.249084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.249084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.649084 (E_RNA) where: Base-Base interactions energy: -417.001 where: short stacking energy: -151.486 Base-Backbone interact. energy: -3.225 local terms energy: -206.422455 where: bonds (distance) C4'-P energy: -42.045 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -40.422 flat angles P-C4'-P energy: -37.463 tors. eta vs tors. theta energy: -42.168 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: 1, replica: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -781.175802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.175802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.975802 (E_RNA) where: Base-Base interactions energy: -431.491 where: short stacking energy: -169.362 Base-Backbone interact. energy: -3.617 local terms energy: -212.868420 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -43.302 flat angles P-C4'-P energy: -34.698 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: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -780.805185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.805185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.405185 (E_RNA) where: Base-Base interactions energy: -434.323 where: short stacking energy: -162.223 Base-Backbone interact. energy: -3.937 local terms energy: -211.145127 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -45.050 flat angles P-C4'-P energy: -31.100 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: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -777.432557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.432557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.232557 (E_RNA) where: Base-Base interactions energy: -432.206 where: short stacking energy: -165.203 Base-Backbone interact. energy: -3.288 local terms energy: -208.738597 where: bonds (distance) C4'-P energy: -46.022 bonds (distance) P-C4' energy: -42.974 flat angles C4'-P-C4' energy: -43.488 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -44.657 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: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -776.728316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.728316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.328316 (E_RNA) where: Base-Base interactions energy: -425.293 where: short stacking energy: -165.968 Base-Backbone interact. energy: -5.963 local terms energy: -214.071976 where: bonds (distance) C4'-P energy: -44.105 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -44.800 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: -131.400 (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: 10 Temperature: 1.100000 Total energy: -768.021884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.021884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.021884 (E_RNA) where: Base-Base interactions energy: -421.519 where: short stacking energy: -165.386 Base-Backbone interact. energy: -2.990 local terms energy: -217.512844 where: bonds (distance) C4'-P energy: -46.564 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -41.881 flat angles P-C4'-P energy: -35.669 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -767.360928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.360928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.160928 (E_RNA) where: Base-Base interactions energy: -420.175 where: short stacking energy: -159.092 Base-Backbone interact. energy: -5.500 local terms energy: -208.486164 where: bonds (distance) C4'-P energy: -46.060 bonds (distance) P-C4' energy: -44.471 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -35.007 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -751.814868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.814868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.214868 (E_RNA) where: Base-Base interactions energy: -413.169 where: short stacking energy: -158.717 Base-Backbone interact. energy: -2.958 local terms energy: -206.087686 where: bonds (distance) C4'-P energy: -43.202 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -45.722 Dist. restrs. and SS energy: -129.600 (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: 10 Temperature: 1.250000 Total energy: -754.425944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.425944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.825944 (E_RNA) where: Base-Base interactions energy: -413.304 where: short stacking energy: -156.462 Base-Backbone interact. energy: -3.738 local terms energy: -207.783526 where: bonds (distance) C4'-P energy: -45.587 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -43.750 flat angles P-C4'-P energy: -33.758 tors. eta vs tors. theta energy: -45.025 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: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -747.935006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.935006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.335006 (E_RNA) where: Base-Base interactions energy: -410.059 where: short stacking energy: -150.765 Base-Backbone interact. energy: -1.491 local terms energy: -206.785152 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -40.351 flat angles C4'-P-C4' energy: -41.799 flat angles P-C4'-P energy: -33.648 tors. eta vs tors. theta energy: -45.507 Dist. restrs. and SS energy: -129.600 (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: 10 Temperature: 1.350000 Total energy: -746.374735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.374735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.974735 (E_RNA) where: Base-Base interactions energy: -418.085 where: short stacking energy: -163.540 Base-Backbone interact. energy: -3.077 local terms energy: -193.812377 where: bonds (distance) C4'-P energy: -40.542 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -38.759 flat angles P-C4'-P energy: -30.173 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: 1, replica: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -782.014413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.014413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.614413 (E_RNA) where: Base-Base interactions energy: -428.900 where: short stacking energy: -171.597 Base-Backbone interact. energy: -5.804 local terms energy: -215.911398 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -42.500 flat angles C4'-P-C4' energy: -44.692 flat angles P-C4'-P energy: -34.604 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: -131.400 (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: 11 Temperature: 0.950000 Total energy: -779.898031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.898031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.498031 (E_RNA) where: Base-Base interactions energy: -432.749 where: short stacking energy: -165.419 Base-Backbone interact. energy: -3.212 local terms energy: -212.537531 where: bonds (distance) C4'-P energy: -44.351 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -42.424 flat angles P-C4'-P energy: -33.527 tors. eta vs tors. theta energy: -47.921 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: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -776.870785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.870785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.470785 (E_RNA) where: Base-Base interactions energy: -427.488 where: short stacking energy: -163.104 Base-Backbone interact. energy: -3.023 local terms energy: -214.959662 where: bonds (distance) C4'-P energy: -46.748 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -42.997 flat angles P-C4'-P energy: -32.219 tors. eta vs tors. theta energy: -49.818 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: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -764.161850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.161850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.561850 (E_RNA) where: Base-Base interactions energy: -419.325 where: short stacking energy: -162.775 Base-Backbone interact. energy: -2.212 local terms energy: -213.024986 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -42.265 flat angles C4'-P-C4' energy: -43.056 flat angles P-C4'-P energy: -34.611 tors. eta vs tors. theta energy: -45.472 Dist. restrs. and SS energy: -129.600 (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: 11 Temperature: 1.100000 Total energy: -775.643719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.643719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.443719 (E_RNA) where: Base-Base interactions energy: -429.478 where: short stacking energy: -168.422 Base-Backbone interact. energy: -2.978 local terms energy: -209.987853 where: bonds (distance) C4'-P energy: -45.666 bonds (distance) P-C4' energy: -42.087 flat angles C4'-P-C4' energy: -43.231 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -50.687 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: 6, replica: 3 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -767.019811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.019811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.219811 (E_RNA) where: Base-Base interactions energy: -424.883 where: short stacking energy: -161.205 Base-Backbone interact. energy: -3.997 local terms energy: -210.339559 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -42.517 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -46.005 Dist. restrs. and SS energy: -127.800 (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: 11 Temperature: 1.200000 Total energy: -763.773460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.773460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.773460 (E_RNA) where: Base-Base interactions energy: -422.029 where: short stacking energy: -165.074 Base-Backbone interact. energy: -2.850 local terms energy: -212.894161 where: bonds (distance) C4'-P energy: -45.587 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -44.495 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -741.829361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.829361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.429361 (E_RNA) where: Base-Base interactions energy: -400.550 where: short stacking energy: -152.570 Base-Backbone interact. energy: -2.934 local terms energy: -206.945177 where: bonds (distance) C4'-P energy: -47.045 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -43.886 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -40.081 Dist. restrs. and SS energy: -131.400 (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: 11 Temperature: 1.300000 Total energy: -747.891492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.891492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.291492 (E_RNA) where: Base-Base interactions energy: -406.854 where: short stacking energy: -159.815 Base-Backbone interact. energy: -3.324 local terms energy: -208.114034 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -38.672 flat angles C4'-P-C4' energy: -44.416 flat angles P-C4'-P energy: -35.031 tors. eta vs tors. theta energy: -43.476 Dist. restrs. and SS energy: -129.600 (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: 11 Temperature: 1.350000 Total energy: -754.092054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.092054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.692054 (E_RNA) where: Base-Base interactions energy: -414.483 where: short stacking energy: -163.641 Base-Backbone interact. energy: -2.648 local terms energy: -205.561963 where: bonds (distance) C4'-P energy: -44.129 bonds (distance) P-C4' energy: -43.148 flat angles C4'-P-C4' energy: -41.221 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -45.456 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: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -788.641137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.641137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.241137 (E_RNA) where: Base-Base interactions energy: -438.160 where: short stacking energy: -173.174 Base-Backbone interact. energy: -2.939 local terms energy: -216.141959 where: bonds (distance) C4'-P energy: -45.351 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -42.445 flat angles P-C4'-P energy: -36.280 tors. eta vs tors. theta energy: -48.753 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: 2, replica: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -781.491806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.491806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.091806 (E_RNA) where: Base-Base interactions energy: -436.076 where: short stacking energy: -169.619 Base-Backbone interact. energy: -3.122 local terms energy: -210.894423 where: bonds (distance) C4'-P energy: -43.853 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -41.142 flat angles P-C4'-P energy: -34.117 tors. eta vs tors. theta energy: -48.480 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: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -782.234590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.234590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.834590 (E_RNA) where: Base-Base interactions energy: -434.853 where: short stacking energy: -165.405 Base-Backbone interact. energy: -3.614 local terms energy: -212.368194 where: bonds (distance) C4'-P energy: -46.615 bonds (distance) P-C4' energy: -44.070 flat angles C4'-P-C4' energy: -42.572 flat angles P-C4'-P energy: -34.299 tors. eta vs tors. theta energy: -44.812 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: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -768.690231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.690231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.090231 (E_RNA) where: Base-Base interactions energy: -429.260 where: short stacking energy: -158.272 Base-Backbone interact. energy: -3.265 local terms energy: -206.565005 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -40.655 flat angles C4'-P-C4' energy: -43.945 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -45.942 Dist. restrs. and SS energy: -129.600 (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: 12 Temperature: 1.100000 Total energy: -774.905205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.905205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.505205 (E_RNA) where: Base-Base interactions energy: -431.936 where: short stacking energy: -166.090 Base-Backbone interact. energy: -3.157 local terms energy: -208.412481 where: bonds (distance) C4'-P energy: -41.809 bonds (distance) P-C4' energy: -45.470 flat angles C4'-P-C4' energy: -42.873 flat angles P-C4'-P energy: -32.945 tors. eta vs tors. theta energy: -45.315 Dist. restrs. and SS energy: -131.400 (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: 12 Temperature: 1.150000 Total energy: -774.522029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.522029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.122029 (E_RNA) where: Base-Base interactions energy: -431.592 where: short stacking energy: -166.761 Base-Backbone interact. energy: -0.877 local terms energy: -210.653748 where: bonds (distance) C4'-P energy: -43.771 bonds (distance) P-C4' energy: -42.416 flat angles C4'-P-C4' energy: -42.419 flat angles P-C4'-P energy: -32.320 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: -131.400 (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: 12 Temperature: 1.200000 Total energy: -758.151883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.151883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.951883 (E_RNA) where: Base-Base interactions energy: -413.832 where: short stacking energy: -160.686 Base-Backbone interact. energy: -3.080 local terms energy: -208.040646 where: bonds (distance) C4'-P energy: -46.011 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -41.165 flat angles P-C4'-P energy: -36.058 tors. eta vs tors. theta energy: -44.512 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: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -760.020608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.020608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.820608 (E_RNA) where: Base-Base interactions energy: -414.793 where: short stacking energy: -158.696 Base-Backbone interact. energy: -2.786 local terms energy: -209.241386 where: bonds (distance) C4'-P energy: -44.801 bonds (distance) P-C4' energy: -40.376 flat angles C4'-P-C4' energy: -44.411 flat angles P-C4'-P energy: -33.902 tors. eta vs tors. theta energy: -45.751 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -751.141108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.141108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.941108 (E_RNA) where: Base-Base interactions energy: -405.589 where: short stacking energy: -152.627 Base-Backbone interact. energy: -3.649 local terms energy: -208.702461 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -42.471 flat angles C4'-P-C4' energy: -42.041 flat angles P-C4'-P energy: -32.913 tors. eta vs tors. theta energy: -44.460 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: 10, replica: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -744.170671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.170671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.370671 (E_RNA) where: Base-Base interactions energy: -409.651 where: short stacking energy: -154.847 Base-Backbone interact. energy: -3.999 local terms energy: -202.721092 where: bonds (distance) C4'-P energy: -46.992 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -39.295 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -42.687 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: 1, replica: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -785.430634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.430634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.030634 (E_RNA) where: Base-Base interactions energy: -437.183 where: short stacking energy: -169.294 Base-Backbone interact. energy: -4.693 local terms energy: -212.154243 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -41.584 flat angles P-C4'-P energy: -34.173 tors. eta vs tors. theta energy: -50.405 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: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -789.171503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.171503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.771503 (E_RNA) where: Base-Base interactions energy: -441.301 where: short stacking energy: -171.155 Base-Backbone interact. energy: -3.167 local terms energy: -213.303869 where: bonds (distance) C4'-P energy: -44.655 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -44.485 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: -131.400 (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: 13 Temperature: 1.000000 Total energy: -774.729013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.729013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.129013 (E_RNA) where: Base-Base interactions energy: -430.597 where: short stacking energy: -161.565 Base-Backbone interact. energy: -5.994 local terms energy: -208.537865 where: bonds (distance) C4'-P energy: -43.248 bonds (distance) P-C4' energy: -39.932 flat angles C4'-P-C4' energy: -44.917 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -48.391 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: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -770.449512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.449512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.049512 (E_RNA) where: Base-Base interactions energy: -424.708 where: short stacking energy: -159.845 Base-Backbone interact. energy: -3.040 local terms energy: -211.301216 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -44.707 flat angles C4'-P-C4' energy: -42.854 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -45.968 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: 5, replica: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -771.316164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.316164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.116164 (E_RNA) where: Base-Base interactions energy: -427.273 where: short stacking energy: -162.093 Base-Backbone interact. energy: -1.771 local terms energy: -209.071717 where: bonds (distance) C4'-P energy: -45.916 bonds (distance) P-C4' energy: -40.734 flat angles C4'-P-C4' energy: -43.048 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -48.683 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: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -766.781555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.781555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.581555 (E_RNA) where: Base-Base interactions energy: -427.691 where: short stacking energy: -165.228 Base-Backbone interact. energy: -3.051 local terms energy: -202.839243 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -41.201 flat angles P-C4'-P energy: -28.116 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: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -755.964604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.964604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.764604 (E_RNA) where: Base-Base interactions energy: -416.908 where: short stacking energy: -161.476 Base-Backbone interact. energy: -3.089 local terms energy: -202.768390 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -42.657 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -43.090 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: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -753.443665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.443665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.043665 (E_RNA) where: Base-Base interactions energy: -412.664 where: short stacking energy: -160.265 Base-Backbone interact. energy: -3.087 local terms energy: -206.293147 where: bonds (distance) C4'-P energy: -46.403 bonds (distance) P-C4' energy: -42.756 flat angles C4'-P-C4' energy: -40.508 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -44.779 Dist. restrs. and SS energy: -131.400 (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: 13 Temperature: 1.300000 Total energy: -749.807257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.807257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.407257 (E_RNA) where: Base-Base interactions energy: -415.969 where: short stacking energy: -156.854 Base-Backbone interact. energy: -3.331 local terms energy: -199.107422 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -40.866 flat angles C4'-P-C4' energy: -37.170 flat angles P-C4'-P energy: -35.551 tors. eta vs tors. theta energy: -46.290 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: 10, replica: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -742.984851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.984851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.384851 (E_RNA) where: Base-Base interactions energy: -398.166 where: short stacking energy: -154.858 Base-Backbone interact. energy: -3.024 local terms energy: -212.194841 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -42.244 flat angles P-C4'-P energy: -36.145 tors. eta vs tors. theta energy: -44.127 Dist. restrs. and SS energy: -129.600 (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: 14 Temperature: 0.900000 Total energy: -784.526509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.526509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.126509 (E_RNA) where: Base-Base interactions energy: -440.565 where: short stacking energy: -168.603 Base-Backbone interact. energy: -3.251 local terms energy: -209.310444 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -43.093 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -44.953 Dist. restrs. and SS energy: -131.400 (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: 14 Temperature: 0.950000 Total energy: -782.597371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.597371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.197371 (E_RNA) where: Base-Base interactions energy: -434.908 where: short stacking energy: -165.046 Base-Backbone interact. energy: -2.972 local terms energy: -213.317561 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -43.290 flat angles C4'-P-C4' energy: -41.425 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -49.290 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: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -779.450184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.450184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.850184 (E_RNA) where: Base-Base interactions energy: -427.754 where: short stacking energy: -166.145 Base-Backbone interact. energy: -4.991 local terms energy: -217.104944 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -43.894 flat angles P-C4'-P energy: -34.681 tors. eta vs tors. theta energy: -49.914 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: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -774.269961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.269961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.069961 (E_RNA) where: Base-Base interactions energy: -423.604 where: short stacking energy: -161.761 Base-Backbone interact. energy: -2.999 local terms energy: -214.467343 where: bonds (distance) C4'-P energy: -46.330 bonds (distance) P-C4' energy: -43.507 flat angles C4'-P-C4' energy: -44.190 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -48.357 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: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -762.006060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.006060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.406060 (E_RNA) where: Base-Base interactions energy: -422.009 where: short stacking energy: -158.639 Base-Backbone interact. energy: -2.925 local terms energy: -207.472077 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -43.638 flat angles C4'-P-C4' energy: -44.007 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -45.290 Dist. restrs. and SS energy: -129.600 (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: 14 Temperature: 1.150000 Total energy: -777.661461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.661461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.061461 (E_RNA) where: Base-Base interactions energy: -435.742 where: short stacking energy: -165.000 Base-Backbone interact. energy: -3.013 local terms energy: -209.306772 where: bonds (distance) C4'-P energy: -48.126 bonds (distance) P-C4' energy: -43.204 flat angles C4'-P-C4' energy: -40.683 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -44.085 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: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -763.926721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.926721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.526721 (E_RNA) where: Base-Base interactions energy: -423.771 where: short stacking energy: -164.869 Base-Backbone interact. energy: -3.002 local terms energy: -205.753851 where: bonds (distance) C4'-P energy: -44.983 bonds (distance) P-C4' energy: -39.597 flat angles C4'-P-C4' energy: -40.503 flat angles P-C4'-P energy: -35.496 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: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -765.594431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.594431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.194431 (E_RNA) where: Base-Base interactions energy: -426.177 where: short stacking energy: -156.454 Base-Backbone interact. energy: -3.104 local terms energy: -204.913839 where: bonds (distance) C4'-P energy: -40.665 bonds (distance) P-C4' energy: -39.112 flat angles C4'-P-C4' energy: -46.644 flat angles P-C4'-P energy: -33.290 tors. eta vs tors. theta energy: -45.203 Dist. restrs. and SS energy: -131.400 (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: 14 Temperature: 1.300000 Total energy: -758.045134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.045134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.845134 (E_RNA) where: Base-Base interactions energy: -413.110 where: short stacking energy: -161.135 Base-Backbone interact. energy: -0.941 local terms energy: -210.794025 where: bonds (distance) C4'-P energy: -46.475 bonds (distance) P-C4' energy: -40.867 flat angles C4'-P-C4' energy: -45.382 flat angles P-C4'-P energy: -34.859 tors. eta vs tors. theta energy: -43.211 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: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -761.700420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.700420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.100420 (E_RNA) where: Base-Base interactions energy: -418.492 where: short stacking energy: -156.820 Base-Backbone interact. energy: -3.116 local terms energy: -210.492874 where: bonds (distance) C4'-P energy: -44.594 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -43.967 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -44.619 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: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -779.115448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.115448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.915448 (E_RNA) where: Base-Base interactions energy: -431.062 where: short stacking energy: -161.949 Base-Backbone interact. energy: -2.961 local terms energy: -211.892348 where: bonds (distance) C4'-P energy: -42.844 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -42.726 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -49.897 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: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -781.064756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.064756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.664756 (E_RNA) where: Base-Base interactions energy: -436.182 where: short stacking energy: -164.675 Base-Backbone interact. energy: -2.914 local terms energy: -210.569117 where: bonds (distance) C4'-P energy: -46.494 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -32.736 tors. eta vs tors. theta energy: -45.681 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: 3, replica: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -777.076827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.076827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.676827 (E_RNA) where: Base-Base interactions energy: -432.321 where: short stacking energy: -169.748 Base-Backbone interact. energy: -2.972 local terms energy: -210.384367 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -39.550 flat angles P-C4'-P energy: -34.949 tors. eta vs tors. theta energy: -46.494 Dist. restrs. and SS energy: -131.400 (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: 15 Temperature: 1.050000 Total energy: -775.109361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.109361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.709361 (E_RNA) where: Base-Base interactions energy: -431.709 where: short stacking energy: -165.192 Base-Backbone interact. energy: -2.646 local terms energy: -209.354336 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -43.551 flat angles C4'-P-C4' energy: -44.559 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -45.743 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: 5, replica: 8 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -763.134402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.134402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.934402 (E_RNA) where: Base-Base interactions energy: -418.180 where: short stacking energy: -163.620 Base-Backbone interact. energy: -2.985 local terms energy: -208.769268 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -39.459 flat angles C4'-P-C4' energy: -43.674 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -48.929 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: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -766.759432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.759432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.359432 (E_RNA) where: Base-Base interactions energy: -420.013 where: short stacking energy: -158.383 Base-Backbone interact. energy: -2.973 local terms energy: -212.373435 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -44.306 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -47.100 Dist. restrs. and SS energy: -131.400 (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: 15 Temperature: 1.200000 Total energy: -766.860191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.860191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.460191 (E_RNA) where: Base-Base interactions energy: -420.486 where: short stacking energy: -152.928 Base-Backbone interact. energy: -2.977 local terms energy: -211.996389 where: bonds (distance) C4'-P energy: -46.734 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -45.065 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -44.732 Dist. restrs. and SS energy: -131.400 (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: 15 Temperature: 1.250000 Total energy: -752.177290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.177290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.777290 (E_RNA) where: Base-Base interactions energy: -419.517 where: short stacking energy: -154.195 Base-Backbone interact. energy: -2.949 local terms energy: -198.311123 where: bonds (distance) C4'-P energy: -41.419 bonds (distance) P-C4' energy: -43.480 flat angles C4'-P-C4' energy: -41.908 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -40.654 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: 9, replica: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -759.880738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.880738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.480738 (E_RNA) where: Base-Base interactions energy: -424.799 where: short stacking energy: -162.788 Base-Backbone interact. energy: -3.644 local terms energy: -200.038212 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -42.066 flat angles C4'-P-C4' energy: -40.105 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: -131.400 (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: 15 Temperature: 1.350000 Total energy: -755.580605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.580605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.780605 (E_RNA) where: Base-Base interactions energy: -419.520 where: short stacking energy: -160.804 Base-Backbone interact. energy: -2.944 local terms energy: -205.316835 where: bonds (distance) C4'-P energy: -41.612 bonds (distance) P-C4' energy: -38.740 flat angles C4'-P-C4' energy: -45.177 flat angles P-C4'-P energy: -34.982 tors. eta vs tors. theta energy: -44.806 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: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -777.345903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.345903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.145903 (E_RNA) where: Base-Base interactions energy: -434.905 where: short stacking energy: -163.480 Base-Backbone interact. energy: -2.928 local terms energy: -206.312635 where: bonds (distance) C4'-P energy: -44.399 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -43.560 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -45.627 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: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -782.520653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.520653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.120653 (E_RNA) where: Base-Base interactions energy: -433.819 where: short stacking energy: -175.713 Base-Backbone interact. energy: -2.947 local terms energy: -214.354841 where: bonds (distance) C4'-P energy: -46.344 bonds (distance) P-C4' energy: -43.017 flat angles C4'-P-C4' energy: -42.267 flat angles P-C4'-P energy: -34.532 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: -131.400 (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: 16 Temperature: 1.000000 Total energy: -767.624890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.624890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.024890 (E_RNA) where: Base-Base interactions energy: -421.246 where: short stacking energy: -160.210 Base-Backbone interact. energy: -3.820 local terms energy: -212.959550 where: bonds (distance) C4'-P energy: -43.642 bonds (distance) P-C4' energy: -41.442 flat angles C4'-P-C4' energy: -44.437 flat angles P-C4'-P energy: -35.887 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: -129.600 (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: 16 Temperature: 1.050000 Total energy: -771.730521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.730521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.330521 (E_RNA) where: Base-Base interactions energy: -429.789 where: short stacking energy: -162.215 Base-Backbone interact. energy: -3.117 local terms energy: -207.425233 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -41.799 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -46.959 Dist. restrs. and SS energy: -131.400 (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: 16 Temperature: 1.100000 Total energy: -766.766148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.766148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.366148 (E_RNA) where: Base-Base interactions energy: -425.099 where: short stacking energy: -158.281 Base-Backbone interact. energy: -3.058 local terms energy: -207.208813 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -42.083 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -32.306 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: 6, replica: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -757.834251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.834251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.034251 (E_RNA) where: Base-Base interactions energy: -418.876 where: short stacking energy: -162.670 Base-Backbone interact. energy: -2.856 local terms energy: -208.302340 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -39.204 flat angles P-C4'-P energy: -35.736 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: -127.800 (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: 16 Temperature: 1.200000 Total energy: -762.965130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.965130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.765130 (E_RNA) where: Base-Base interactions energy: -418.467 where: short stacking energy: -162.307 Base-Backbone interact. energy: -3.148 local terms energy: -208.149408 where: bonds (distance) C4'-P energy: -42.967 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -43.025 flat angles P-C4'-P energy: -30.808 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: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -755.549878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.549878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.949878 (E_RNA) where: Base-Base interactions energy: -413.217 where: short stacking energy: -162.157 Base-Backbone interact. energy: -1.333 local terms energy: -211.400423 where: bonds (distance) C4'-P energy: -47.106 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -42.216 flat angles P-C4'-P energy: -33.721 tors. eta vs tors. theta energy: -42.429 Dist. restrs. and SS energy: -129.600 (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: 16 Temperature: 1.300000 Total energy: -756.814409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.814409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.214409 (E_RNA) where: Base-Base interactions energy: -419.758 where: short stacking energy: -164.817 Base-Backbone interact. energy: -2.990 local terms energy: -204.466817 where: bonds (distance) C4'-P energy: -45.300 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -32.496 tors. eta vs tors. theta energy: -41.794 Dist. restrs. and SS energy: -129.600 (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: 16 Temperature: 1.350000 Total energy: -757.493039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.493039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.893039 (E_RNA) where: Base-Base interactions energy: -415.802 where: short stacking energy: -155.981 Base-Backbone interact. energy: -2.947 local terms energy: -209.144090 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -42.350 flat angles C4'-P-C4' energy: -41.884 flat angles P-C4'-P energy: -34.811 tors. eta vs tors. theta energy: -45.393 Dist. restrs. and SS energy: -129.600 (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: 17 Temperature: 0.900000 Total energy: -781.202055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.202055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.002055 (E_RNA) where: Base-Base interactions energy: -432.109 where: short stacking energy: -169.915 Base-Backbone interact. energy: -2.416 local terms energy: -213.477055 where: bonds (distance) C4'-P energy: -43.278 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -43.137 flat angles P-C4'-P energy: -33.552 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: -133.200 (S_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: 17 Temperature: 0.950000 Total energy: -781.038434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.038434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.638434 (E_RNA) where: Base-Base interactions energy: -427.722 where: short stacking energy: -160.958 Base-Backbone interact. energy: -2.958 local terms energy: -218.958993 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -46.582 flat angles P-C4'-P energy: -35.712 tors. eta vs tors. theta energy: -45.908 Dist. restrs. and SS energy: -131.400 (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: 17 Temperature: 1.000000 Total energy: -770.387709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.387709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.987709 (E_RNA) where: Base-Base interactions energy: -426.028 where: short stacking energy: -160.118 Base-Backbone interact. energy: -3.325 local terms energy: -209.634609 where: bonds (distance) C4'-P energy: -46.292 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -47.262 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: 4, replica: 10 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -771.008255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.008255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.808255 (E_RNA) where: Base-Base interactions energy: -429.116 where: short stacking energy: -161.369 Base-Backbone interact. energy: -2.232 local terms energy: -206.459773 where: bonds (distance) C4'-P energy: -42.751 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -39.590 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -48.796 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: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -778.915837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.915837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.515837 (E_RNA) where: Base-Base interactions energy: -430.466 where: short stacking energy: -159.411 Base-Backbone interact. energy: -2.659 local terms energy: -214.390331 where: bonds (distance) C4'-P energy: -47.798 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -41.454 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -50.042 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: 6, replica: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -765.280649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.280649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.880649 (E_RNA) where: Base-Base interactions energy: -423.097 where: short stacking energy: -165.815 Base-Backbone interact. energy: -4.342 local terms energy: -206.441601 where: bonds (distance) C4'-P energy: -44.172 bonds (distance) P-C4' energy: -42.093 flat angles C4'-P-C4' energy: -41.024 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -45.031 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: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -754.242068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.242068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.242068 (E_RNA) where: Base-Base interactions energy: -414.691 where: short stacking energy: -162.200 Base-Backbone interact. energy: -2.975 local terms energy: -210.575940 where: bonds (distance) C4'-P energy: -46.191 bonds (distance) P-C4' energy: -39.261 flat angles C4'-P-C4' energy: -42.988 flat angles P-C4'-P energy: -34.389 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -747.231059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.231059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.631059 (E_RNA) where: Base-Base interactions energy: -410.205 where: short stacking energy: -158.175 Base-Backbone interact. energy: -3.145 local terms energy: -204.280686 where: bonds (distance) C4'-P energy: -39.641 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -43.232 flat angles P-C4'-P energy: -35.484 tors. eta vs tors. theta energy: -43.207 Dist. restrs. and SS energy: -129.600 (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: 17 Temperature: 1.300000 Total energy: -757.421791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.421791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.021791 (E_RNA) where: Base-Base interactions energy: -420.904 where: short stacking energy: -156.187 Base-Backbone interact. energy: -2.561 local terms energy: -202.557582 where: bonds (distance) C4'-P energy: -43.914 bonds (distance) P-C4' energy: -42.020 flat angles C4'-P-C4' energy: -41.829 flat angles P-C4'-P energy: -33.283 tors. eta vs tors. theta energy: -41.512 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: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -754.457771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.457771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.057771 (E_RNA) where: Base-Base interactions energy: -416.088 where: short stacking energy: -167.013 Base-Backbone interact. energy: -2.849 local terms energy: -204.120550 where: bonds (distance) C4'-P energy: -36.239 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -43.498 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: -48.637 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: 1, replica: 3 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -779.937669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.937669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.737669 (E_RNA) where: Base-Base interactions energy: -436.567 where: short stacking energy: -166.705 Base-Backbone interact. energy: -3.051 local terms energy: -207.118899 where: bonds (distance) C4'-P energy: -43.278 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -45.958 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: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -780.394719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.394719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.194719 (E_RNA) where: Base-Base interactions energy: -430.526 where: short stacking energy: -169.726 Base-Backbone interact. energy: -2.917 local terms energy: -213.751792 where: bonds (distance) C4'-P energy: -45.087 bonds (distance) P-C4' energy: -43.930 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -33.960 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: 3, replica: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -769.484972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.484972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.484972 (E_RNA) where: Base-Base interactions energy: -431.113 where: short stacking energy: -162.640 Base-Backbone interact. energy: -2.971 local terms energy: -209.400310 where: bonds (distance) C4'-P energy: -47.069 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -41.981 flat angles P-C4'-P energy: -30.470 tors. eta vs tors. theta energy: -45.630 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -779.856601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.856601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.656601 (E_RNA) where: Base-Base interactions energy: -430.023 where: short stacking energy: -164.615 Base-Backbone interact. energy: -3.081 local terms energy: -213.552390 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -43.720 flat angles C4'-P-C4' energy: -43.371 flat angles P-C4'-P energy: -34.092 tors. eta vs tors. theta energy: -45.374 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: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -769.335817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.335817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.135817 (E_RNA) where: Base-Base interactions energy: -425.506 where: short stacking energy: -161.988 Base-Backbone interact. energy: -1.561 local terms energy: -209.068712 where: bonds (distance) C4'-P energy: -46.354 bonds (distance) P-C4' energy: -40.866 flat angles C4'-P-C4' energy: -43.924 flat angles P-C4'-P energy: -34.411 tors. eta vs tors. theta energy: -43.514 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: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -758.877341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.877341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.077341 (E_RNA) where: Base-Base interactions energy: -422.392 where: short stacking energy: -163.658 Base-Backbone interact. energy: -3.283 local terms energy: -205.402578 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -40.702 flat angles P-C4'-P energy: -30.808 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: -127.800 (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: 18 Temperature: 1.200000 Total energy: -765.005047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.005047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.405047 (E_RNA) where: Base-Base interactions energy: -423.745 where: short stacking energy: -164.931 Base-Backbone interact. energy: -3.367 local terms energy: -208.293122 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -42.612 flat angles C4'-P-C4' energy: -42.283 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -44.187 Dist. restrs. and SS energy: -129.600 (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: 18 Temperature: 1.250000 Total energy: -756.357025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.357025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.757025 (E_RNA) where: Base-Base interactions energy: -410.643 where: short stacking energy: -157.701 Base-Backbone interact. energy: -3.023 local terms energy: -213.090551 where: bonds (distance) C4'-P energy: -46.201 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -44.211 flat angles P-C4'-P energy: -32.252 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: -129.600 (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: 18 Temperature: 1.300000 Total energy: -745.104726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.104726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.704726 (E_RNA) where: Base-Base interactions energy: -402.554 where: short stacking energy: -155.732 Base-Backbone interact. energy: -2.956 local terms energy: -208.194387 where: bonds (distance) C4'-P energy: -43.881 bonds (distance) P-C4' energy: -43.228 flat angles C4'-P-C4' energy: -41.590 flat angles P-C4'-P energy: -34.879 tors. eta vs tors. theta energy: -44.616 Dist. restrs. and SS energy: -131.400 (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: 18 Temperature: 1.350000 Total energy: -748.505492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.505492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.305492 (E_RNA) where: Base-Base interactions energy: -401.109 where: short stacking energy: -156.493 Base-Backbone interact. energy: -3.003 local terms energy: -211.193432 where: bonds (distance) C4'-P energy: -47.447 bonds (distance) P-C4' energy: -43.638 flat angles C4'-P-C4' energy: -45.367 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -44.601 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: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -780.159354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.159354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.759354 (E_RNA) where: Base-Base interactions energy: -435.533 where: short stacking energy: -168.649 Base-Backbone interact. energy: -2.766 local terms energy: -210.459974 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -39.915 flat angles P-C4'-P energy: -34.429 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: -131.400 (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: 19 Temperature: 0.950000 Total energy: -778.990269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.990269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.790269 (E_RNA) where: Base-Base interactions energy: -427.330 where: short stacking energy: -162.034 Base-Backbone interact. energy: -3.005 local terms energy: -215.454967 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -42.993 flat angles C4'-P-C4' energy: -45.215 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -47.719 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: 3, replica: 10 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -774.820176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.820176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.420176 (E_RNA) where: Base-Base interactions energy: -431.429 where: short stacking energy: -160.057 Base-Backbone interact. energy: -3.008 local terms energy: -208.983446 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -40.799 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -45.772 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: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -778.189366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.189366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.789366 (E_RNA) where: Base-Base interactions energy: -434.968 where: short stacking energy: -163.238 Base-Backbone interact. energy: -3.371 local terms energy: -208.449562 where: bonds (distance) C4'-P energy: -47.191 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -39.650 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: -47.846 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: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -760.323430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.323430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.123430 (E_RNA) where: Base-Base interactions energy: -412.531 where: short stacking energy: -161.682 Base-Backbone interact. energy: -3.004 local terms energy: -211.588483 where: bonds (distance) C4'-P energy: -45.994 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -45.219 flat angles P-C4'-P energy: -35.045 tors. eta vs tors. theta energy: -41.654 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: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -767.888664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.888664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.688664 (E_RNA) where: Base-Base interactions energy: -421.923 where: short stacking energy: -159.285 Base-Backbone interact. energy: -3.191 local terms energy: -209.574515 where: bonds (distance) C4'-P energy: -46.337 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -43.373 flat angles P-C4'-P energy: -30.303 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: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -754.043630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.043630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.443630 (E_RNA) where: Base-Base interactions energy: -415.228 where: short stacking energy: -154.847 Base-Backbone interact. energy: -3.275 local terms energy: -205.940096 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -41.322 flat angles C4'-P-C4' energy: -44.066 flat angles P-C4'-P energy: -31.546 tors. eta vs tors. theta energy: -43.990 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -754.284277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.284277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.284277 (E_RNA) where: Base-Base interactions energy: -419.096 where: short stacking energy: -160.213 Base-Backbone interact. energy: -3.152 local terms energy: -206.036381 where: bonds (distance) C4'-P energy: -44.396 bonds (distance) P-C4' energy: -43.606 flat angles C4'-P-C4' energy: -43.212 flat angles P-C4'-P energy: -30.468 tors. eta vs tors. theta energy: -44.354 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -753.348056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.348056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.548056 (E_RNA) where: Base-Base interactions energy: -422.568 where: short stacking energy: -168.204 Base-Backbone interact. energy: -3.099 local terms energy: -199.881119 where: bonds (distance) C4'-P energy: -42.673 bonds (distance) P-C4' energy: -39.621 flat angles C4'-P-C4' energy: -42.171 flat angles P-C4'-P energy: -29.834 tors. eta vs tors. theta energy: -45.583 Dist. restrs. and SS energy: -127.800 (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: 19 Temperature: 1.350000 Total energy: -742.722939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.722939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.122939 (E_RNA) where: Base-Base interactions energy: -403.263 where: short stacking energy: -154.540 Base-Backbone interact. energy: -2.940 local terms energy: -206.919439 where: bonds (distance) C4'-P energy: -44.375 bonds (distance) P-C4' energy: -45.635 flat angles C4'-P-C4' energy: -41.693 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -42.069 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: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -776.234817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.234817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.434817 (E_RNA) where: Base-Base interactions energy: -425.006 where: short stacking energy: -169.207 Base-Backbone interact. energy: -2.784 local terms energy: -220.644737 where: bonds (distance) C4'-P energy: -47.852 bonds (distance) P-C4' energy: -42.108 flat angles C4'-P-C4' energy: -46.267 flat angles P-C4'-P energy: -36.229 tors. eta vs tors. theta energy: -48.189 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: 2, replica: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -779.339694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.339694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.139694 (E_RNA) where: Base-Base interactions energy: -429.928 where: short stacking energy: -164.362 Base-Backbone interact. energy: -2.824 local terms energy: -213.387598 where: bonds (distance) C4'-P energy: -45.930 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -43.276 flat angles P-C4'-P energy: -34.789 tors. eta vs tors. theta energy: -46.403 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: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -781.177376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.177376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.777376 (E_RNA) where: Base-Base interactions energy: -431.275 where: short stacking energy: -163.299 Base-Backbone interact. energy: -2.947 local terms energy: -215.556004 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -44.170 flat angles C4'-P-C4' energy: -46.142 flat angles P-C4'-P energy: -33.715 tors. eta vs tors. theta energy: -47.192 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: 4, replica: 10 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -772.531231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.531231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.131231 (E_RNA) where: Base-Base interactions energy: -424.732 where: short stacking energy: -163.262 Base-Backbone interact. energy: -2.743 local terms energy: -213.656607 where: bonds (distance) C4'-P energy: -45.911 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -39.194 flat angles P-C4'-P energy: -35.225 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: -131.400 (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: 20 Temperature: 1.100000 Total energy: -773.727997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.727997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.127997 (E_RNA) where: Base-Base interactions energy: -432.413 where: short stacking energy: -169.523 Base-Backbone interact. energy: -3.031 local terms energy: -208.684500 where: bonds (distance) C4'-P energy: -45.227 bonds (distance) P-C4' energy: -37.326 flat angles C4'-P-C4' energy: -44.430 flat angles P-C4'-P energy: -34.167 tors. eta vs tors. theta energy: -47.535 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: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -762.507803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.507803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.107803 (E_RNA) where: Base-Base interactions energy: -418.702 where: short stacking energy: -161.400 Base-Backbone interact. energy: -2.955 local terms energy: -209.451546 where: bonds (distance) C4'-P energy: -46.738 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -38.344 flat angles P-C4'-P energy: -36.506 tors. eta vs tors. theta energy: -43.709 Dist. restrs. and SS energy: -131.400 (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: 20 Temperature: 1.200000 Total energy: -758.813152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.813152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.613152 (E_RNA) where: Base-Base interactions energy: -414.876 where: short stacking energy: -153.780 Base-Backbone interact. energy: -2.999 local terms energy: -207.739000 where: bonds (distance) C4'-P energy: -44.223 bonds (distance) P-C4' energy: -43.457 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -44.971 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: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -758.968115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.968115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.168115 (E_RNA) where: Base-Base interactions energy: -416.782 where: short stacking energy: -156.585 Base-Backbone interact. energy: -4.412 local terms energy: -209.974304 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -41.750 flat angles C4'-P-C4' energy: -39.118 flat angles P-C4'-P energy: -35.694 tors. eta vs tors. theta energy: -46.318 Dist. restrs. and SS energy: -127.800 (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: 20 Temperature: 1.300000 Total energy: -756.800291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.800291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.200291 (E_RNA) where: Base-Base interactions energy: -411.129 where: short stacking energy: -154.644 Base-Backbone interact. energy: -3.828 local terms energy: -212.243488 where: bonds (distance) C4'-P energy: -42.297 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -42.826 flat angles P-C4'-P energy: -33.813 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: -129.600 (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: 20 Temperature: 1.350000 Total energy: -752.310169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.310169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.910169 (E_RNA) where: Base-Base interactions energy: -412.296 where: short stacking energy: -149.998 Base-Backbone interact. energy: -3.136 local terms energy: -205.477445 where: bonds (distance) C4'-P energy: -42.160 bonds (distance) P-C4' energy: -41.894 flat angles C4'-P-C4' energy: -42.630 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -44.085 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: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -773.233453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.233453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.433453 (E_RNA) where: Base-Base interactions energy: -427.904 where: short stacking energy: -175.239 Base-Backbone interact. energy: -2.966 local terms energy: -214.563267 where: bonds (distance) C4'-P energy: -45.207 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -32.906 tors. eta vs tors. theta energy: -48.696 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: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -784.462235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.462235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.062235 (E_RNA) where: Base-Base interactions energy: -435.778 where: short stacking energy: -174.703 Base-Backbone interact. energy: -2.847 local terms energy: -214.437901 where: bonds (distance) C4'-P energy: -45.115 bonds (distance) P-C4' energy: -40.572 flat angles C4'-P-C4' energy: -47.560 flat angles P-C4'-P energy: -33.310 tors. eta vs tors. theta energy: -47.882 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: 3, replica: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -778.520728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.520728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.320728 (E_RNA) where: Base-Base interactions energy: -427.986 where: short stacking energy: -163.497 Base-Backbone interact. energy: -2.949 local terms energy: -214.385609 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -45.670 flat angles P-C4'-P energy: -31.343 tors. eta vs tors. theta energy: -48.395 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: 4, replica: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -765.818306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.818306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.218306 (E_RNA) where: Base-Base interactions energy: -421.034 where: short stacking energy: -156.404 Base-Backbone interact. energy: -2.718 local terms energy: -212.466274 where: bonds (distance) C4'-P energy: -47.645 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -41.380 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -45.019 Dist. restrs. and SS energy: -129.600 (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: 21 Temperature: 1.100000 Total energy: -777.736838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.736838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.336838 (E_RNA) where: Base-Base interactions energy: -430.535 where: short stacking energy: -168.736 Base-Backbone interact. energy: -3.102 local terms energy: -212.699862 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -43.682 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: -131.400 (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: 21 Temperature: 1.150000 Total energy: -764.470906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.470906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.270906 (E_RNA) where: Base-Base interactions energy: -415.758 where: short stacking energy: -159.653 Base-Backbone interact. energy: -3.078 local terms energy: -212.435433 where: bonds (distance) C4'-P energy: -46.804 bonds (distance) P-C4' energy: -42.329 flat angles C4'-P-C4' energy: -42.673 flat angles P-C4'-P energy: -32.746 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: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -771.842063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.842063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.642063 (E_RNA) where: Base-Base interactions energy: -429.355 where: short stacking energy: -165.438 Base-Backbone interact. energy: -3.197 local terms energy: -206.090050 where: bonds (distance) C4'-P energy: -44.081 bonds (distance) P-C4' energy: -41.569 flat angles C4'-P-C4' energy: -43.205 flat angles P-C4'-P energy: -29.786 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: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -754.779202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.779202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.579202 (E_RNA) where: Base-Base interactions energy: -417.562 where: short stacking energy: -164.115 Base-Backbone interact. energy: -3.043 local terms energy: -200.974137 where: bonds (distance) C4'-P energy: -45.414 bonds (distance) P-C4' energy: -40.662 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -29.286 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: 9, replica: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -752.171032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.171032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.971032 (E_RNA) where: Base-Base interactions energy: -408.575 where: short stacking energy: -149.540 Base-Backbone interact. energy: -3.343 local terms energy: -207.053298 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -44.183 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -44.831 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -756.256379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.256379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.856379 (E_RNA) where: Base-Base interactions energy: -415.404 where: short stacking energy: -159.781 Base-Backbone interact. energy: -2.537 local terms energy: -206.915515 where: bonds (distance) C4'-P energy: -43.848 bonds (distance) P-C4' energy: -45.427 flat angles C4'-P-C4' energy: -40.058 flat angles P-C4'-P energy: -32.466 tors. eta vs tors. theta energy: -45.117 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: 1, replica: 1 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -784.807998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.807998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.607998 (E_RNA) where: Base-Base interactions energy: -434.293 where: short stacking energy: -167.786 Base-Backbone interact. energy: -2.911 local terms energy: -214.404764 where: bonds (distance) C4'-P energy: -45.108 bonds (distance) P-C4' energy: -41.762 flat angles C4'-P-C4' energy: -44.578 flat angles P-C4'-P energy: -36.632 tors. eta vs tors. theta energy: -46.326 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -771.210957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.210957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.010957 (E_RNA) where: Base-Base interactions energy: -424.974 where: short stacking energy: -164.545 Base-Backbone interact. energy: -3.086 local terms energy: -209.950844 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -45.205 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -44.745 Dist. restrs. and SS energy: -133.200 (S_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: 22 Temperature: 1.000000 Total energy: -768.186132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.186132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.786132 (E_RNA) where: Base-Base interactions energy: -424.283 where: short stacking energy: -155.737 Base-Backbone interact. energy: -2.416 local terms energy: -210.087036 where: bonds (distance) C4'-P energy: -44.980 bonds (distance) P-C4' energy: -43.266 flat angles C4'-P-C4' energy: -41.830 flat angles P-C4'-P energy: -34.630 tors. eta vs tors. theta energy: -45.381 Dist. restrs. and SS energy: -131.400 (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: 22 Temperature: 1.050000 Total energy: -775.916034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.916034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.716034 (E_RNA) where: Base-Base interactions energy: -427.407 where: short stacking energy: -167.032 Base-Backbone interact. energy: -3.039 local terms energy: -212.269187 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -43.629 flat angles C4'-P-C4' energy: -42.493 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -49.760 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: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -773.524464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.524464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.124464 (E_RNA) where: Base-Base interactions energy: -428.901 where: short stacking energy: -167.606 Base-Backbone interact. energy: -2.986 local terms energy: -210.237364 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -42.546 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: -131.400 (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: 22 Temperature: 1.150000 Total energy: -762.021759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.021759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.821759 (E_RNA) where: Base-Base interactions energy: -414.912 where: short stacking energy: -159.226 Base-Backbone interact. energy: -2.951 local terms energy: -210.958824 where: bonds (distance) C4'-P energy: -43.853 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -44.254 flat angles P-C4'-P energy: -32.021 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: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -770.434802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.434802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.434802 (E_RNA) where: Base-Base interactions energy: -431.465 where: short stacking energy: -164.354 Base-Backbone interact. energy: -2.971 local terms energy: -209.999218 where: bonds (distance) C4'-P energy: -45.293 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -44.036 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -46.423 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -765.062672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.062672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.662672 (E_RNA) where: Base-Base interactions energy: -412.689 where: short stacking energy: -162.680 Base-Backbone interact. energy: -3.413 local terms energy: -217.560645 where: bonds (distance) C4'-P energy: -44.616 bonds (distance) P-C4' energy: -44.689 flat angles C4'-P-C4' energy: -45.496 flat angles P-C4'-P energy: -35.427 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: -131.400 (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: 22 Temperature: 1.300000 Total energy: -752.290298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.290298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.690298 (E_RNA) where: Base-Base interactions energy: -414.306 where: short stacking energy: -159.198 Base-Backbone interact. energy: -1.357 local terms energy: -207.026856 where: bonds (distance) C4'-P energy: -43.500 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -39.103 flat angles P-C4'-P energy: -34.684 tors. eta vs tors. theta energy: -46.931 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: 10, replica: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -745.064753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.064753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.264753 (E_RNA) where: Base-Base interactions energy: -414.938 where: short stacking energy: -161.056 Base-Backbone interact. energy: -2.300 local terms energy: -200.027628 where: bonds (distance) C4'-P energy: -42.888 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -36.492 flat angles P-C4'-P energy: -33.428 tors. eta vs tors. theta energy: -44.509 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: 1, replica: 1 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -786.463794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.463794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.063794 (E_RNA) where: Base-Base interactions energy: -436.462 where: short stacking energy: -167.550 Base-Backbone interact. energy: -3.804 local terms energy: -214.798075 where: bonds (distance) C4'-P energy: -44.856 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -45.791 flat angles P-C4'-P energy: -35.050 tors. eta vs tors. theta energy: -45.007 Dist. restrs. and SS energy: -131.400 (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: 23 Temperature: 0.950000 Total energy: -784.904215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.904215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.504215 (E_RNA) where: Base-Base interactions energy: -440.440 where: short stacking energy: -168.821 Base-Backbone interact. energy: -2.022 local terms energy: -211.042269 where: bonds (distance) C4'-P energy: -47.728 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -39.031 flat angles P-C4'-P energy: -32.719 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: -131.400 (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: 23 Temperature: 1.000000 Total energy: -774.870690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.870690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.070690 (E_RNA) where: Base-Base interactions energy: -432.320 where: short stacking energy: -161.101 Base-Backbone interact. energy: -3.158 local terms energy: -211.592801 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -43.959 flat angles P-C4'-P energy: -34.767 tors. eta vs tors. theta energy: -46.378 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: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -773.302727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.302727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.102727 (E_RNA) where: Base-Base interactions energy: -429.404 where: short stacking energy: -165.920 Base-Backbone interact. energy: -3.309 local terms energy: -207.390250 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -40.899 flat angles C4'-P-C4' energy: -43.956 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -48.150 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: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -774.276915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.276915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.876915 (E_RNA) where: Base-Base interactions energy: -426.862 where: short stacking energy: -162.061 Base-Backbone interact. energy: -2.992 local terms energy: -213.023366 where: bonds (distance) C4'-P energy: -48.170 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -42.174 flat angles P-C4'-P energy: -33.073 tors. eta vs tors. theta energy: -46.292 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: 6, replica: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -752.666976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.666976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.066976 (E_RNA) where: Base-Base interactions energy: -410.753 where: short stacking energy: -155.644 Base-Backbone interact. energy: -2.510 local terms energy: -209.803463 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -41.214 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -46.869 Dist. restrs. and SS energy: -129.600 (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: 23 Temperature: 1.200000 Total energy: -753.696138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.696138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.496138 (E_RNA) where: Base-Base interactions energy: -407.109 where: short stacking energy: -154.710 Base-Backbone interact. energy: -3.294 local terms energy: -210.092943 where: bonds (distance) C4'-P energy: -47.725 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -41.291 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -44.638 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: 23 Temperature: 1.250000 Total energy: -751.311900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.311900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.911900 (E_RNA) where: Base-Base interactions energy: -413.683 where: short stacking energy: -159.490 Base-Backbone interact. energy: -3.150 local terms energy: -203.079175 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -44.973 flat angles C4'-P-C4' energy: -41.732 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -46.981 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: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -753.450815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.450815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.250815 (E_RNA) where: Base-Base interactions energy: -411.017 where: short stacking energy: -161.114 Base-Backbone interact. energy: -2.939 local terms energy: -206.295287 where: bonds (distance) C4'-P energy: -44.425 bonds (distance) P-C4' energy: -44.099 flat angles C4'-P-C4' energy: -41.327 flat angles P-C4'-P energy: -31.231 tors. eta vs tors. theta energy: -45.214 Dist. restrs. and SS energy: -133.200 (S_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: 23 Temperature: 1.350000 Total energy: -749.238380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.238380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.238380 (E_RNA) where: Base-Base interactions energy: -410.419 where: short stacking energy: -152.655 Base-Backbone interact. energy: -3.949 local terms energy: -208.870777 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -41.555 flat angles P-C4'-P energy: -34.774 tors. eta vs tors. theta energy: -44.974 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -784.711180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.711180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.311180 (E_RNA) where: Base-Base interactions energy: -435.407 where: short stacking energy: -174.399 Base-Backbone interact. energy: -2.924 local terms energy: -214.980486 where: bonds (distance) C4'-P energy: -45.555 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -42.743 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: -131.400 (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: 24 Temperature: 0.950000 Total energy: -774.815104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.815104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.415104 (E_RNA) where: Base-Base interactions energy: -423.251 where: short stacking energy: -164.525 Base-Backbone interact. energy: -2.625 local terms energy: -217.538656 where: bonds (distance) C4'-P energy: -44.254 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -45.977 flat angles P-C4'-P energy: -36.556 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: -131.400 (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: 24 Temperature: 1.000000 Total energy: -771.627848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.627848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.827848 (E_RNA) where: Base-Base interactions energy: -424.783 where: short stacking energy: -162.475 Base-Backbone interact. energy: -3.629 local terms energy: -215.416169 where: bonds (distance) C4'-P energy: -46.328 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -44.708 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -46.703 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: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -787.296323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.296323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.896323 (E_RNA) where: Base-Base interactions energy: -434.530 where: short stacking energy: -165.741 Base-Backbone interact. energy: -2.993 local terms energy: -218.373754 where: bonds (distance) C4'-P energy: -46.288 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -45.970 flat angles P-C4'-P energy: -35.582 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: -131.400 (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: 24 Temperature: 1.100000 Total energy: -747.707164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.707164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.707164 (E_RNA) where: Base-Base interactions energy: -410.108 where: short stacking energy: -167.294 Base-Backbone interact. energy: -2.935 local terms energy: -208.664758 where: bonds (distance) C4'-P energy: -46.006 bonds (distance) P-C4' energy: -42.278 flat angles C4'-P-C4' energy: -44.029 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -43.622 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -763.194843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.194843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.794843 (E_RNA) where: Base-Base interactions energy: -424.697 where: short stacking energy: -159.179 Base-Backbone interact. energy: -3.028 local terms energy: -204.070069 where: bonds (distance) C4'-P energy: -45.367 bonds (distance) P-C4' energy: -39.677 flat angles C4'-P-C4' energy: -41.118 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -45.232 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: 7, replica: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -779.388147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.388147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.988147 (E_RNA) where: Base-Base interactions energy: -433.768 where: short stacking energy: -171.162 Base-Backbone interact. energy: -2.381 local terms energy: -211.838991 where: bonds (distance) C4'-P energy: -46.465 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -44.754 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: -46.494 Dist. restrs. and SS energy: -131.400 (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: 24 Temperature: 1.250000 Total energy: -757.248459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.248459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.648459 (E_RNA) where: Base-Base interactions energy: -422.724 where: short stacking energy: -158.757 Base-Backbone interact. energy: -3.245 local terms energy: -201.678635 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -35.494 tors. eta vs tors. theta energy: -45.764 Dist. restrs. and SS energy: -129.600 (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: 24 Temperature: 1.300000 Total energy: -764.175084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.175084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.775084 (E_RNA) where: Base-Base interactions energy: -420.985 where: short stacking energy: -158.274 Base-Backbone interact. energy: -3.132 local terms energy: -208.658061 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -45.275 flat angles P-C4'-P energy: -31.371 tors. eta vs tors. theta energy: -46.844 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: 10, replica: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -743.435694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.435694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.035694 (E_RNA) where: Base-Base interactions energy: -404.948 where: short stacking energy: -152.476 Base-Backbone interact. energy: -3.300 local terms energy: -203.787634 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -39.455 flat angles P-C4'-P energy: -30.179 tors. eta vs tors. theta energy: -44.836 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: 1, replica: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -793.007895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.007895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.607895 (E_RNA) where: Base-Base interactions energy: -436.523 where: short stacking energy: -170.628 Base-Backbone interact. energy: -3.910 local terms energy: -221.175187 where: bonds (distance) C4'-P energy: -48.100 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -42.078 flat angles P-C4'-P energy: -35.561 tors. eta vs tors. theta energy: -50.711 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: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -786.537827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.537827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.137827 (E_RNA) where: Base-Base interactions energy: -443.235 where: short stacking energy: -169.744 Base-Backbone interact. energy: -3.438 local terms energy: -208.465099 where: bonds (distance) C4'-P energy: -46.043 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -37.489 flat angles P-C4'-P energy: -30.190 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: -131.400 (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: 25 Temperature: 1.000000 Total energy: -769.174825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.174825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.174825 (E_RNA) where: Base-Base interactions energy: -421.780 where: short stacking energy: -158.374 Base-Backbone interact. energy: -2.825 local terms energy: -218.569836 where: bonds (distance) C4'-P energy: -48.800 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -42.441 flat angles P-C4'-P energy: -37.466 tors. eta vs tors. theta energy: -46.455 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -781.859046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.859046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.659046 (E_RNA) where: Base-Base interactions energy: -430.491 where: short stacking energy: -169.711 Base-Backbone interact. energy: -4.748 local terms energy: -213.419216 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -41.447 flat angles P-C4'-P energy: -32.186 tors. eta vs tors. theta energy: -49.234 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: 5, replica: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -765.892742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.892742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.092742 (E_RNA) where: Base-Base interactions energy: -419.325 where: short stacking energy: -163.037 Base-Backbone interact. energy: -2.023 local terms energy: -216.745477 where: bonds (distance) C4'-P energy: -46.723 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -43.464 flat angles P-C4'-P energy: -33.839 tors. eta vs tors. theta energy: -47.568 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: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -768.930659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.930659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.730659 (E_RNA) where: Base-Base interactions energy: -420.866 where: short stacking energy: -162.762 Base-Backbone interact. energy: -3.282 local terms energy: -211.582690 where: bonds (distance) C4'-P energy: -40.989 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -43.564 flat angles P-C4'-P energy: -35.749 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: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -772.451497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.451497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.051497 (E_RNA) where: Base-Base interactions energy: -423.979 where: short stacking energy: -163.351 Base-Backbone interact. energy: -4.117 local terms energy: -212.955131 where: bonds (distance) C4'-P energy: -44.427 bonds (distance) P-C4' energy: -43.129 flat angles C4'-P-C4' energy: -43.526 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -49.451 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: 5 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -759.191337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.191337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.791337 (E_RNA) where: Base-Base interactions energy: -415.266 where: short stacking energy: -162.793 Base-Backbone interact. energy: -3.153 local terms energy: -209.371467 where: bonds (distance) C4'-P energy: -44.553 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -43.989 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -45.384 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: 9, replica: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -750.599853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.599853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.599853 (E_RNA) where: Base-Base interactions energy: -414.895 where: short stacking energy: -158.547 Base-Backbone interact. energy: -1.299 local terms energy: -208.406095 where: bonds (distance) C4'-P energy: -47.317 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -39.284 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: -45.682 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -747.992261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.992261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.192261 (E_RNA) where: Base-Base interactions energy: -407.418 where: short stacking energy: -160.131 Base-Backbone interact. energy: -3.091 local terms energy: -209.683668 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -40.584 flat angles C4'-P-C4' energy: -42.676 flat angles P-C4'-P energy: -33.687 tors. eta vs tors. theta energy: -45.998 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: 1, replica: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -786.720186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.720186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.120186 (E_RNA) where: Base-Base interactions energy: -438.322 where: short stacking energy: -169.230 Base-Backbone interact. energy: -1.466 local terms energy: -217.332605 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -43.852 flat angles P-C4'-P energy: -34.515 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: -129.600 (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: 26 Temperature: 0.950000 Total energy: -783.320493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.320493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.120493 (E_RNA) where: Base-Base interactions energy: -429.331 where: short stacking energy: -164.217 Base-Backbone interact. energy: -2.702 local terms energy: -218.086987 where: bonds (distance) C4'-P energy: -47.600 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -45.164 flat angles P-C4'-P energy: -33.073 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: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -786.505533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.505533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.105533 (E_RNA) where: Base-Base interactions energy: -435.872 where: short stacking energy: -172.489 Base-Backbone interact. energy: -2.289 local terms energy: -216.945110 where: bonds (distance) C4'-P energy: -46.164 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -45.037 flat angles P-C4'-P energy: -36.582 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: -131.400 (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: 26 Temperature: 1.050000 Total energy: -778.916223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.916223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.116223 (E_RNA) where: Base-Base interactions energy: -435.782 where: short stacking energy: -167.204 Base-Backbone interact. energy: -3.024 local terms energy: -212.310253 where: bonds (distance) C4'-P energy: -46.536 bonds (distance) P-C4' energy: -41.572 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -46.072 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: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -779.321950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.321950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.921950 (E_RNA) where: Base-Base interactions energy: -432.002 where: short stacking energy: -172.082 Base-Backbone interact. energy: -2.943 local terms energy: -212.976333 where: bonds (distance) C4'-P energy: -47.253 bonds (distance) P-C4' energy: -42.115 flat angles C4'-P-C4' energy: -38.539 flat angles P-C4'-P energy: -35.667 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: -131.400 (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: 26 Temperature: 1.150000 Total energy: -765.059826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.059826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.659826 (E_RNA) where: Base-Base interactions energy: -420.427 where: short stacking energy: -156.684 Base-Backbone interact. energy: -3.458 local terms energy: -209.774986 where: bonds (distance) C4'-P energy: -46.876 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -43.862 flat angles P-C4'-P energy: -30.757 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: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -762.318388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.318388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.118388 (E_RNA) where: Base-Base interactions energy: -420.728 where: short stacking energy: -161.052 Base-Backbone interact. energy: -2.988 local terms energy: -205.402220 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -38.639 flat angles C4'-P-C4' energy: -41.045 flat angles P-C4'-P energy: -32.561 tors. eta vs tors. theta energy: -47.312 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: 8, replica: 5 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -758.857400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.857400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.257400 (E_RNA) where: Base-Base interactions energy: -417.414 where: short stacking energy: -156.009 Base-Backbone interact. energy: -3.034 local terms energy: -208.809973 where: bonds (distance) C4'-P energy: -42.052 bonds (distance) P-C4' energy: -45.018 flat angles C4'-P-C4' energy: -42.176 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -45.944 Dist. restrs. and SS energy: -129.600 (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: 26 Temperature: 1.300000 Total energy: -758.303948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.303948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.903948 (E_RNA) where: Base-Base interactions energy: -418.815 where: short stacking energy: -155.003 Base-Backbone interact. energy: -2.628 local terms energy: -205.461129 where: bonds (distance) C4'-P energy: -40.409 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -44.753 flat angles P-C4'-P energy: -30.540 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: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -745.517138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.517138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.317138 (E_RNA) where: Base-Base interactions energy: -401.236 where: short stacking energy: -152.819 Base-Backbone interact. energy: -2.957 local terms energy: -208.124049 where: bonds (distance) C4'-P energy: -45.111 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -44.295 flat angles P-C4'-P energy: -35.403 tors. eta vs tors. theta energy: -42.207 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: 1, replica: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -788.231683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.231683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.831683 (E_RNA) where: Base-Base interactions energy: -441.173 where: short stacking energy: -171.406 Base-Backbone interact. energy: -2.179 local terms energy: -213.479951 where: bonds (distance) C4'-P energy: -46.636 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -42.620 flat angles P-C4'-P energy: -33.123 tors. eta vs tors. theta energy: -48.770 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: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -789.576548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.576548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.176548 (E_RNA) where: Base-Base interactions energy: -434.416 where: short stacking energy: -169.174 Base-Backbone interact. energy: -2.554 local terms energy: -221.206888 where: bonds (distance) C4'-P energy: -45.241 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -45.718 flat angles P-C4'-P energy: -36.479 tors. eta vs tors. theta energy: -49.258 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: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -771.003135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.003135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.603135 (E_RNA) where: Base-Base interactions energy: -428.536 where: short stacking energy: -155.133 Base-Backbone interact. energy: -3.623 local terms energy: -207.444666 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -38.867 flat angles P-C4'-P energy: -32.321 tors. eta vs tors. theta energy: -46.413 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: 8 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -777.329771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.329771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.129771 (E_RNA) where: Base-Base interactions energy: -423.105 where: short stacking energy: -162.270 Base-Backbone interact. energy: -3.191 local terms energy: -217.833646 where: bonds (distance) C4'-P energy: -47.000 bonds (distance) P-C4' energy: -45.455 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -35.872 tors. eta vs tors. theta energy: -49.551 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: 5, replica: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -761.109923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.109923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.909923 (E_RNA) where: Base-Base interactions energy: -422.855 where: short stacking energy: -160.195 Base-Backbone interact. energy: -3.316 local terms energy: -210.738245 where: bonds (distance) C4'-P energy: -47.467 bonds (distance) P-C4' energy: -43.299 flat angles C4'-P-C4' energy: -41.558 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -757.584351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.584351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.184351 (E_RNA) where: Base-Base interactions energy: -418.474 where: short stacking energy: -164.005 Base-Backbone interact. energy: -1.752 local terms energy: -205.958495 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -41.365 flat angles C4'-P-C4' energy: -43.083 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: -131.400 (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: 27 Temperature: 1.200000 Total energy: -773.110005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.110005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.710005 (E_RNA) where: Base-Base interactions energy: -427.053 where: short stacking energy: -172.841 Base-Backbone interact. energy: -2.915 local terms energy: -211.742601 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -32.302 tors. eta vs tors. theta energy: -48.171 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: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -769.484095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.484095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.884095 (E_RNA) where: Base-Base interactions energy: -426.885 where: short stacking energy: -166.717 Base-Backbone interact. energy: -2.835 local terms energy: -210.163788 where: bonds (distance) C4'-P energy: -42.537 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -43.566 flat angles P-C4'-P energy: -33.790 tors. eta vs tors. theta energy: -47.091 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: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -755.023325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.023325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.623325 (E_RNA) where: Base-Base interactions energy: -421.169 where: short stacking energy: -162.762 Base-Backbone interact. energy: -2.272 local terms energy: -200.182775 where: bonds (distance) C4'-P energy: -47.318 bonds (distance) P-C4' energy: -39.778 flat angles C4'-P-C4' energy: -43.580 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -42.830 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: 10, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -741.531351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.531351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.731351 (E_RNA) where: Base-Base interactions energy: -407.390 where: short stacking energy: -153.973 Base-Backbone interact. energy: -3.141 local terms energy: -203.199904 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -42.442 flat angles C4'-P-C4' energy: -38.704 flat angles P-C4'-P energy: -32.764 tors. eta vs tors. theta energy: -46.211 Dist. restrs. and SS energy: -127.800 (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: 28 Temperature: 0.900000 Total energy: -789.838939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.838939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.638939 (E_RNA) where: Base-Base interactions energy: -437.312 where: short stacking energy: -163.144 Base-Backbone interact. energy: -6.249 local terms energy: -213.078265 where: bonds (distance) C4'-P energy: -44.524 bonds (distance) P-C4' energy: -42.026 flat angles C4'-P-C4' energy: -43.225 flat angles P-C4'-P energy: -34.117 tors. eta vs tors. theta energy: -49.186 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: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -783.951856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.951856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.551856 (E_RNA) where: Base-Base interactions energy: -438.925 where: short stacking energy: -170.990 Base-Backbone interact. energy: -2.933 local terms energy: -210.693694 where: bonds (distance) C4'-P energy: -46.456 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -41.050 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -48.408 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: 3, replica: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -778.309601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.309601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.109601 (E_RNA) where: Base-Base interactions energy: -428.220 where: short stacking energy: -168.061 Base-Backbone interact. energy: -3.068 local terms energy: -213.821715 where: bonds (distance) C4'-P energy: -48.377 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -42.864 flat angles P-C4'-P energy: -33.276 tors. eta vs tors. theta energy: -46.842 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: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -771.184511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.184511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.984511 (E_RNA) where: Base-Base interactions energy: -425.151 where: short stacking energy: -165.719 Base-Backbone interact. energy: -2.989 local terms energy: -209.844220 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -43.219 flat angles P-C4'-P energy: -31.006 tors. eta vs tors. theta energy: -46.507 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: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -768.794626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.794626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.394626 (E_RNA) where: Base-Base interactions energy: -424.563 where: short stacking energy: -165.116 Base-Backbone interact. energy: -1.683 local terms energy: -211.148169 where: bonds (distance) C4'-P energy: -46.760 bonds (distance) P-C4' energy: -39.900 flat angles C4'-P-C4' energy: -41.833 flat angles P-C4'-P energy: -35.829 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: -131.400 (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: 28 Temperature: 1.150000 Total energy: -762.810524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.810524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.010524 (E_RNA) where: Base-Base interactions energy: -424.759 where: short stacking energy: -160.861 Base-Backbone interact. energy: -3.120 local terms energy: -207.131265 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -42.694 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -44.027 Dist. restrs. and SS energy: -127.800 (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: 28 Temperature: 1.200000 Total energy: -760.892583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.892583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.292583 (E_RNA) where: Base-Base interactions energy: -415.939 where: short stacking energy: -162.252 Base-Backbone interact. energy: -3.016 local terms energy: -212.337370 where: bonds (distance) C4'-P energy: -48.341 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -43.125 flat angles P-C4'-P energy: -33.702 tors. eta vs tors. theta energy: -43.666 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: 8, replica: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -753.401357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.401357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.601357 (E_RNA) where: Base-Base interactions energy: -420.346 where: short stacking energy: -159.668 Base-Backbone interact. energy: -2.654 local terms energy: -202.601705 where: bonds (distance) C4'-P energy: -47.331 bonds (distance) P-C4' energy: -42.674 flat angles C4'-P-C4' energy: -37.971 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -44.276 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: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -739.249640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.249640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.449640 (E_RNA) where: Base-Base interactions energy: -405.829 where: short stacking energy: -148.444 Base-Backbone interact. energy: -2.886 local terms energy: -202.734285 where: bonds (distance) C4'-P energy: -45.193 bonds (distance) P-C4' energy: -41.531 flat angles C4'-P-C4' energy: -39.437 flat angles P-C4'-P energy: -30.680 tors. eta vs tors. theta energy: -45.894 Dist. restrs. and SS energy: -127.800 (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: 28 Temperature: 1.350000 Total energy: -755.428484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.428484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.828484 (E_RNA) where: Base-Base interactions energy: -410.026 where: short stacking energy: -157.100 Base-Backbone interact. energy: -3.941 local terms energy: -211.861133 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -44.689 flat angles C4'-P-C4' energy: -44.226 flat angles P-C4'-P energy: -31.488 tors. eta vs tors. theta energy: -48.370 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: 1, replica: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -778.342693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.342693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.942693 (E_RNA) where: Base-Base interactions energy: -433.729 where: short stacking energy: -161.483 Base-Backbone interact. energy: -3.061 local terms energy: -210.152931 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -39.869 flat angles P-C4'-P energy: -30.977 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: -131.400 (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: 29 Temperature: 0.950000 Total energy: -793.515539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.515539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.715539 (E_RNA) where: Base-Base interactions energy: -444.365 where: short stacking energy: -170.948 Base-Backbone interact. energy: -3.245 local terms energy: -218.104657 where: bonds (distance) C4'-P energy: -45.898 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -43.994 flat angles P-C4'-P energy: -35.641 tors. eta vs tors. theta energy: -48.631 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: 3, replica: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -774.964514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.964514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.764514 (E_RNA) where: Base-Base interactions energy: -429.038 where: short stacking energy: -171.202 Base-Backbone interact. energy: -3.796 local terms energy: -208.930655 where: bonds (distance) C4'-P energy: -43.149 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -41.732 flat angles P-C4'-P energy: -30.880 tors. eta vs tors. theta energy: -49.393 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: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -774.285132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.285132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.085132 (E_RNA) where: Base-Base interactions energy: -430.798 where: short stacking energy: -166.145 Base-Backbone interact. energy: -2.979 local terms energy: -207.308052 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -40.206 flat angles P-C4'-P energy: -29.714 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: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -767.671202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.671202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.871202 (E_RNA) where: Base-Base interactions energy: -427.437 where: short stacking energy: -167.946 Base-Backbone interact. energy: -2.951 local terms energy: -209.483608 where: bonds (distance) C4'-P energy: -44.047 bonds (distance) P-C4' energy: -40.975 flat angles C4'-P-C4' energy: -41.134 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: -127.800 (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: 29 Temperature: 1.150000 Total energy: -773.827032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.827032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.427032 (E_RNA) where: Base-Base interactions energy: -427.686 where: short stacking energy: -171.916 Base-Backbone interact. energy: -1.419 local terms energy: -213.322495 where: bonds (distance) C4'-P energy: -44.433 bonds (distance) P-C4' energy: -43.958 flat angles C4'-P-C4' energy: -44.216 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -48.297 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: 7, replica: 2 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -764.558036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.558036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.758036 (E_RNA) where: Base-Base interactions energy: -421.272 where: short stacking energy: -159.524 Base-Backbone interact. energy: -3.230 local terms energy: -212.255354 where: bonds (distance) C4'-P energy: -44.013 bonds (distance) P-C4' energy: -40.927 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -32.917 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: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -747.960720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.960720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.560720 (E_RNA) where: Base-Base interactions energy: -420.827 where: short stacking energy: -163.246 Base-Backbone interact. energy: -3.981 local terms energy: -191.752509 where: bonds (distance) C4'-P energy: -44.255 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -41.064 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: 5 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -755.053984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.053984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.653984 (E_RNA) where: Base-Base interactions energy: -414.777 where: short stacking energy: -156.946 Base-Backbone interact. energy: -3.053 local terms energy: -205.824446 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -39.499 flat angles C4'-P-C4' energy: -43.202 flat angles P-C4'-P energy: -33.172 tors. eta vs tors. theta energy: -46.134 Dist. restrs. and SS energy: -131.400 (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: 29 Temperature: 1.350000 Total energy: -761.202435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.202435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.202435 (E_RNA) where: Base-Base interactions energy: -424.595 where: short stacking energy: -158.050 Base-Backbone interact. energy: -2.934 local terms energy: -207.672765 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -42.130 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -43.781 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -790.487185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.487185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.287185 (E_RNA) where: Base-Base interactions energy: -440.071 where: short stacking energy: -170.562 Base-Backbone interact. energy: -3.709 local terms energy: -213.506319 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -42.492 flat angles C4'-P-C4' energy: -44.300 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -50.606 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: 2, replica: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -787.310478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.310478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.110478 (E_RNA) where: Base-Base interactions energy: -432.530 where: short stacking energy: -163.388 Base-Backbone interact. energy: -4.250 local terms energy: -217.329792 where: bonds (distance) C4'-P energy: -44.085 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -45.970 flat angles P-C4'-P energy: -32.781 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: 3, replica: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -777.750914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.750914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.350914 (E_RNA) where: Base-Base interactions energy: -430.629 where: short stacking energy: -169.322 Base-Backbone interact. energy: -3.431 local terms energy: -212.291122 where: bonds (distance) C4'-P energy: -42.802 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -44.075 flat angles P-C4'-P energy: -34.712 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: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -776.982501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.982501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.582501 (E_RNA) where: Base-Base interactions energy: -427.275 where: short stacking energy: -164.031 Base-Backbone interact. energy: -2.875 local terms energy: -215.431957 where: bonds (distance) C4'-P energy: -47.940 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -42.842 flat angles P-C4'-P energy: -31.151 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: -131.400 (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: 30 Temperature: 1.100000 Total energy: -764.547377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.547377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.347377 (E_RNA) where: Base-Base interactions energy: -414.604 where: short stacking energy: -162.457 Base-Backbone interact. energy: -2.987 local terms energy: -213.755598 where: bonds (distance) C4'-P energy: -46.288 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -43.303 flat angles P-C4'-P energy: -31.446 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: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -765.694295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.694295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.294295 (E_RNA) where: Base-Base interactions energy: -426.442 where: short stacking energy: -164.921 Base-Backbone interact. energy: -2.801 local terms energy: -205.050702 where: bonds (distance) C4'-P energy: -41.734 bonds (distance) P-C4' energy: -40.496 flat angles C4'-P-C4' energy: -44.543 flat angles P-C4'-P energy: -31.426 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: -131.400 (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: -776.840713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.840713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.440713 (E_RNA) where: Base-Base interactions energy: -428.316 where: short stacking energy: -163.322 Base-Backbone interact. energy: -3.002 local terms energy: -214.123334 where: bonds (distance) C4'-P energy: -46.383 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -39.935 flat angles P-C4'-P energy: -34.636 tors. eta vs tors. theta energy: -49.366 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: 8, replica: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -747.066754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.066754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.666754 (E_RNA) where: Base-Base interactions energy: -404.843 where: short stacking energy: -151.187 Base-Backbone interact. energy: -3.031 local terms energy: -207.792649 where: bonds (distance) C4'-P energy: -40.839 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -43.651 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -46.166 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: 9, replica: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -752.499609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.499609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.299609 (E_RNA) where: Base-Base interactions energy: -412.425 where: short stacking energy: -155.736 Base-Backbone interact. energy: -2.943 local terms energy: -203.931776 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -41.303 flat angles C4'-P-C4' energy: -43.414 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -43.927 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: 10, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -754.908378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.908378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.708378 (E_RNA) where: Base-Base interactions energy: -421.562 where: short stacking energy: -163.124 Base-Backbone interact. energy: -3.205 local terms energy: -205.941883 where: bonds (distance) C4'-P energy: -42.316 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -40.557 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -780.994173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.994173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.594173 (E_RNA) where: Base-Base interactions energy: -430.781 where: short stacking energy: -168.575 Base-Backbone interact. energy: -3.384 local terms energy: -215.429633 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -44.258 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -48.532 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: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -775.954190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.954190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.554190 (E_RNA) where: Base-Base interactions energy: -429.132 where: short stacking energy: -171.700 Base-Backbone interact. energy: -2.495 local terms energy: -212.927592 where: bonds (distance) C4'-P energy: -45.881 bonds (distance) P-C4' energy: -40.974 flat angles C4'-P-C4' energy: -44.748 flat angles P-C4'-P energy: -31.862 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: 3, replica: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -791.543533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.543533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.143533 (E_RNA) where: Base-Base interactions energy: -438.967 where: short stacking energy: -172.494 Base-Backbone interact. energy: -4.003 local terms energy: -217.173735 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -44.098 flat angles C4'-P-C4' energy: -44.446 flat angles P-C4'-P energy: -35.523 tors. eta vs tors. theta energy: -51.286 Dist. restrs. and SS energy: -131.400 (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: 31 Temperature: 1.050000 Total energy: -767.244796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.244796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.444796 (E_RNA) where: Base-Base interactions energy: -427.360 where: short stacking energy: -163.387 Base-Backbone interact. energy: -3.538 local terms energy: -208.546770 where: bonds (distance) C4'-P energy: -45.596 bonds (distance) P-C4' energy: -42.809 flat angles C4'-P-C4' energy: -42.088 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -44.809 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: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -773.946569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.946569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.746569 (E_RNA) where: Base-Base interactions energy: -426.823 where: short stacking energy: -161.376 Base-Backbone interact. energy: -3.394 local terms energy: -210.529845 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -44.216 flat angles P-C4'-P energy: -33.188 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: 6, replica: 2 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -760.086164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.086164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.886164 (E_RNA) where: Base-Base interactions energy: -416.470 where: short stacking energy: -163.031 Base-Backbone interact. energy: -3.093 local terms energy: -207.323366 where: bonds (distance) C4'-P energy: -41.804 bonds (distance) P-C4' energy: -43.320 flat angles C4'-P-C4' energy: -44.188 flat angles P-C4'-P energy: -32.909 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: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -765.300956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.300956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.900956 (E_RNA) where: Base-Base interactions energy: -429.418 where: short stacking energy: -161.788 Base-Backbone interact. energy: -2.995 local terms energy: -201.488078 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -40.059 flat angles P-C4'-P energy: -34.315 tors. eta vs tors. theta energy: -44.952 Dist. restrs. and SS energy: -131.400 (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: 31 Temperature: 1.250000 Total energy: -761.991137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.991137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.391137 (E_RNA) where: Base-Base interactions energy: -424.256 where: short stacking energy: -159.873 Base-Backbone interact. energy: -2.294 local terms energy: -205.840986 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -39.002 flat angles C4'-P-C4' energy: -40.418 flat angles P-C4'-P energy: -32.127 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: -129.600 (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: 31 Temperature: 1.300000 Total energy: -761.043804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.043804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.643804 (E_RNA) where: Base-Base interactions energy: -423.021 where: short stacking energy: -160.764 Base-Backbone interact. energy: -3.242 local terms energy: -203.380788 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -43.922 flat angles C4'-P-C4' energy: -39.997 flat angles P-C4'-P energy: -31.403 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: 10, replica: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -752.662991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.662991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.262991 (E_RNA) where: Base-Base interactions energy: -409.997 where: short stacking energy: -153.828 Base-Backbone interact. energy: -3.363 local terms energy: -207.903068 where: bonds (distance) C4'-P energy: -46.543 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -39.283 flat angles P-C4'-P energy: -34.897 tors. eta vs tors. theta energy: -44.877 Dist. restrs. and SS energy: -131.400 (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: 32 Temperature: 0.900000 Total energy: -781.447106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.447106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.047106 (E_RNA) where: Base-Base interactions energy: -440.917 where: short stacking energy: -172.069 Base-Backbone interact. energy: -2.941 local terms energy: -206.188520 where: bonds (distance) C4'-P energy: -45.107 bonds (distance) P-C4' energy: -41.061 flat angles C4'-P-C4' energy: -37.988 flat angles P-C4'-P energy: -34.881 tors. eta vs tors. theta energy: -47.151 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: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -774.118376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.118376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.718376 (E_RNA) where: Base-Base interactions energy: -429.037 where: short stacking energy: -166.080 Base-Backbone interact. energy: -2.893 local terms energy: -210.788124 where: bonds (distance) C4'-P energy: -45.111 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -42.714 flat angles P-C4'-P energy: -33.764 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: -131.400 (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: 32 Temperature: 1.000000 Total energy: -764.301062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.301062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.701062 (E_RNA) where: Base-Base interactions energy: -422.471 where: short stacking energy: -158.003 Base-Backbone interact. energy: -2.664 local terms energy: -209.565837 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -32.404 tors. eta vs tors. theta energy: -44.752 Dist. restrs. and SS energy: -129.600 (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: 32 Temperature: 1.050000 Total energy: -781.340525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.340525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.140525 (E_RNA) where: Base-Base interactions energy: -427.279 where: short stacking energy: -162.311 Base-Backbone interact. energy: -2.997 local terms energy: -217.864401 where: bonds (distance) C4'-P energy: -46.953 bonds (distance) P-C4' energy: -45.896 flat angles C4'-P-C4' energy: -43.330 flat angles P-C4'-P energy: -33.470 tors. eta vs tors. theta energy: -48.215 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: 32 Temperature: 1.100000 Total energy: -775.265281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.265281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.865281 (E_RNA) where: Base-Base interactions energy: -430.769 where: short stacking energy: -172.136 Base-Backbone interact. energy: -2.944 local terms energy: -210.151887 where: bonds (distance) C4'-P energy: -47.645 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -39.020 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: -131.400 (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: 32 Temperature: 1.150000 Total energy: -763.004390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.004390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.204390 (E_RNA) where: Base-Base interactions energy: -428.581 where: short stacking energy: -161.231 Base-Backbone interact. energy: -2.942 local terms energy: -203.680870 where: bonds (distance) C4'-P energy: -46.114 bonds (distance) P-C4' energy: -43.232 flat angles C4'-P-C4' energy: -38.043 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: -127.800 (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: 32 Temperature: 1.200000 Total energy: -754.200309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.200309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.000309 (E_RNA) where: Base-Base interactions energy: -405.485 where: short stacking energy: -158.062 Base-Backbone interact. energy: -3.750 local terms energy: -211.766143 where: bonds (distance) C4'-P energy: -45.000 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -41.088 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -47.718 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: 8, replica: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -764.487746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.487746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.087746 (E_RNA) where: Base-Base interactions energy: -428.925 where: short stacking energy: -165.808 Base-Backbone interact. energy: -3.862 local terms energy: -200.301021 where: bonds (distance) C4'-P energy: -45.249 bonds (distance) P-C4' energy: -38.256 flat angles C4'-P-C4' energy: -40.897 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -46.161 Dist. restrs. and SS energy: -131.400 (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: 32 Temperature: 1.300000 Total energy: -747.588012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.588012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.588012 (E_RNA) where: Base-Base interactions energy: -410.919 where: short stacking energy: -157.267 Base-Backbone interact. energy: -3.912 local terms energy: -206.757374 where: bonds (distance) C4'-P energy: -45.927 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -40.106 flat angles P-C4'-P energy: -33.672 tors. eta vs tors. theta energy: -43.029 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -739.549375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.549375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.949375 (E_RNA) where: Base-Base interactions energy: -398.970 where: short stacking energy: -148.147 Base-Backbone interact. energy: -3.879 local terms energy: -207.099589 where: bonds (distance) C4'-P energy: -44.350 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -39.746 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: -129.600 (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: 33 Temperature: 0.900000 Total energy: -782.555557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.555557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.155557 (E_RNA) where: Base-Base interactions energy: -429.295 where: short stacking energy: -171.492 Base-Backbone interact. energy: -3.832 local terms energy: -218.028942 where: bonds (distance) C4'-P energy: -44.210 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -44.522 flat angles P-C4'-P energy: -33.943 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: -131.400 (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: 33 Temperature: 0.950000 Total energy: -771.802473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.802473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.602473 (E_RNA) where: Base-Base interactions energy: -426.055 where: short stacking energy: -164.376 Base-Backbone interact. energy: -2.945 local terms energy: -209.602401 where: bonds (distance) C4'-P energy: -46.524 bonds (distance) P-C4' energy: -44.145 flat angles C4'-P-C4' energy: -38.403 flat angles P-C4'-P energy: -33.133 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: -133.200 (S_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: -761.666527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.666527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.266527 (E_RNA) where: Base-Base interactions energy: -419.328 where: short stacking energy: -154.880 Base-Backbone interact. energy: -3.399 local terms energy: -207.539298 where: bonds (distance) C4'-P energy: -43.389 bonds (distance) P-C4' energy: -44.547 flat angles C4'-P-C4' energy: -45.323 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -43.388 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: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -772.096523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.096523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.896523 (E_RNA) where: Base-Base interactions energy: -423.510 where: short stacking energy: -164.987 Base-Backbone interact. energy: -3.039 local terms energy: -212.347507 where: bonds (distance) C4'-P energy: -47.231 bonds (distance) P-C4' energy: -42.781 flat angles C4'-P-C4' energy: -43.965 flat angles P-C4'-P energy: -32.782 tors. eta vs tors. theta energy: -45.588 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: 10 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -771.222933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.222933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.822933 (E_RNA) where: Base-Base interactions energy: -426.278 where: short stacking energy: -163.556 Base-Backbone interact. energy: -2.505 local terms energy: -211.039809 where: bonds (distance) C4'-P energy: -42.536 bonds (distance) P-C4' energy: -44.600 flat angles C4'-P-C4' energy: -42.366 flat angles P-C4'-P energy: -34.524 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: -131.400 (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: 33 Temperature: 1.150000 Total energy: -766.453527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.453527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.653527 (E_RNA) where: Base-Base interactions energy: -427.527 where: short stacking energy: -169.651 Base-Backbone interact. energy: -3.344 local terms energy: -207.782122 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -44.459 flat angles P-C4'-P energy: -33.183 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: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -751.495966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.495966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.495966 (E_RNA) where: Base-Base interactions energy: -413.836 where: short stacking energy: -157.896 Base-Backbone interact. energy: -2.998 local terms energy: -208.662415 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -43.197 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -740.076863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.076863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.076863 (E_RNA) where: Base-Base interactions energy: -403.829 where: short stacking energy: -147.379 Base-Backbone interact. energy: -4.230 local terms energy: -206.017550 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -43.742 flat angles C4'-P-C4' energy: -42.297 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -41.407 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -756.525880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.525880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.525880 (E_RNA) where: Base-Base interactions energy: -418.618 where: short stacking energy: -159.209 Base-Backbone interact. energy: -3.054 local terms energy: -208.853215 where: bonds (distance) C4'-P energy: -43.526 bonds (distance) P-C4' energy: -39.683 flat angles C4'-P-C4' energy: -46.159 flat angles P-C4'-P energy: -33.331 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: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -741.958125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.958125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.358125 (E_RNA) where: Base-Base interactions energy: -414.424 where: short stacking energy: -159.744 Base-Backbone interact. energy: -3.140 local terms energy: -194.793387 where: bonds (distance) C4'-P energy: -34.378 bonds (distance) P-C4' energy: -41.032 flat angles C4'-P-C4' energy: -41.854 flat angles P-C4'-P energy: -31.104 tors. eta vs tors. theta energy: -46.425 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: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -788.076947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.076947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.676947 (E_RNA) where: Base-Base interactions energy: -440.284 where: short stacking energy: -172.412 Base-Backbone interact. energy: -4.420 local terms energy: -211.972885 where: bonds (distance) C4'-P energy: -46.917 bonds (distance) P-C4' energy: -43.983 flat angles C4'-P-C4' energy: -40.152 flat angles P-C4'-P energy: -31.639 tors. eta vs tors. theta energy: -49.282 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: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -782.779998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.779998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.379998 (E_RNA) where: Base-Base interactions energy: -435.195 where: short stacking energy: -170.206 Base-Backbone interact. energy: -3.015 local terms energy: -213.169513 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -43.005 flat angles C4'-P-C4' energy: -44.993 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -49.817 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: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -769.005991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.005991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.205991 (E_RNA) where: Base-Base interactions energy: -427.672 where: short stacking energy: -168.718 Base-Backbone interact. energy: -2.990 local terms energy: -210.543860 where: bonds (distance) C4'-P energy: -46.916 bonds (distance) P-C4' energy: -43.219 flat angles C4'-P-C4' energy: -42.287 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -47.465 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: 9 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -770.599163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.599163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.799163 (E_RNA) where: Base-Base interactions energy: -425.396 where: short stacking energy: -165.228 Base-Backbone interact. energy: -2.972 local terms energy: -214.430263 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -43.902 flat angles C4'-P-C4' energy: -46.541 flat angles P-C4'-P energy: -31.462 tors. eta vs tors. theta energy: -46.822 Dist. restrs. and SS energy: -127.800 (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: 34 Temperature: 1.100000 Total energy: -766.289875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.289875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.889875 (E_RNA) where: Base-Base interactions energy: -430.898 where: short stacking energy: -170.959 Base-Backbone interact. energy: -2.888 local terms energy: -201.103275 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -38.638 flat angles C4'-P-C4' energy: -40.598 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -48.456 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: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -767.152885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.152885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.752885 (E_RNA) where: Base-Base interactions energy: -422.463 where: short stacking energy: -162.827 Base-Backbone interact. energy: -2.805 local terms energy: -210.485796 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -40.383 flat angles P-C4'-P energy: -33.753 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: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -751.365314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.365314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.565314 (E_RNA) where: Base-Base interactions energy: -414.457 where: short stacking energy: -157.775 Base-Backbone interact. energy: -1.971 local terms energy: -207.137344 where: bonds (distance) C4'-P energy: -45.807 bonds (distance) P-C4' energy: -42.467 flat angles C4'-P-C4' energy: -44.937 flat angles P-C4'-P energy: -30.730 tors. eta vs tors. theta energy: -43.195 Dist. restrs. and SS energy: -127.800 (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: 34 Temperature: 1.250000 Total energy: -756.279317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.279317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.879317 (E_RNA) where: Base-Base interactions energy: -423.652 where: short stacking energy: -164.908 Base-Backbone interact. energy: -3.318 local terms energy: -197.909570 where: bonds (distance) C4'-P energy: -39.113 bonds (distance) P-C4' energy: -41.347 flat angles C4'-P-C4' energy: -37.894 flat angles P-C4'-P energy: -33.170 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: 9, replica: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -756.917991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.917991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.717991 (E_RNA) where: Base-Base interactions energy: -412.913 where: short stacking energy: -154.998 Base-Backbone interact. energy: -2.997 local terms energy: -207.808217 where: bonds (distance) C4'-P energy: -44.275 bonds (distance) P-C4' energy: -43.937 flat angles C4'-P-C4' energy: -45.907 flat angles P-C4'-P energy: -31.462 tors. eta vs tors. theta energy: -42.226 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: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -746.149945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.149945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.749945 (E_RNA) where: Base-Base interactions energy: -408.722 where: short stacking energy: -152.383 Base-Backbone interact. energy: -3.084 local terms energy: -202.944447 where: bonds (distance) C4'-P energy: -44.512 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -38.841 flat angles P-C4'-P energy: -33.164 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: 1, replica: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -783.334160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.334160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.934160 (E_RNA) where: Base-Base interactions energy: -436.972 where: short stacking energy: -170.665 Base-Backbone interact. energy: -3.006 local terms energy: -211.955901 where: bonds (distance) C4'-P energy: -42.979 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -44.870 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: -131.400 (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: 35 Temperature: 0.950000 Total energy: -788.888669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.888669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.688669 (E_RNA) where: Base-Base interactions energy: -432.878 where: short stacking energy: -167.492 Base-Backbone interact. energy: -2.781 local terms energy: -220.029710 where: bonds (distance) C4'-P energy: -46.784 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -43.570 flat angles P-C4'-P energy: -35.174 tors. eta vs tors. theta energy: -49.523 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: 3, replica: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -779.622554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.622554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.422554 (E_RNA) where: Base-Base interactions energy: -430.702 where: short stacking energy: -170.513 Base-Backbone interact. energy: -3.104 local terms energy: -212.616942 where: bonds (distance) C4'-P energy: -46.723 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -41.812 flat angles P-C4'-P energy: -32.925 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: 2 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -773.669935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.669935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.469935 (E_RNA) where: Base-Base interactions energy: -427.551 where: short stacking energy: -166.587 Base-Backbone interact. energy: -3.125 local terms energy: -209.793928 where: bonds (distance) C4'-P energy: -42.371 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -44.276 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -45.218 Dist. restrs. and SS energy: -133.200 (S_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: -769.992528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.992528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.392528 (E_RNA) where: Base-Base interactions energy: -426.200 where: short stacking energy: -162.263 Base-Backbone interact. energy: -3.167 local terms energy: -211.025596 where: bonds (distance) C4'-P energy: -43.530 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -45.346 flat angles P-C4'-P energy: -32.637 tors. eta vs tors. theta energy: -47.051 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: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -753.734951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.734951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.934951 (E_RNA) where: Base-Base interactions energy: -414.334 where: short stacking energy: -156.152 Base-Backbone interact. energy: -2.375 local terms energy: -209.226501 where: bonds (distance) C4'-P energy: -43.692 bonds (distance) P-C4' energy: -43.431 flat angles C4'-P-C4' energy: -41.500 flat angles P-C4'-P energy: -33.573 tors. eta vs tors. theta energy: -47.030 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: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -765.824754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.824754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.424754 (E_RNA) where: Base-Base interactions energy: -417.369 where: short stacking energy: -158.486 Base-Backbone interact. energy: -4.669 local terms energy: -212.386247 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -39.235 flat angles P-C4'-P energy: -36.272 tors. eta vs tors. theta energy: -48.907 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: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -757.069293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.069293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.669293 (E_RNA) where: Base-Base interactions energy: -416.675 where: short stacking energy: -152.162 Base-Backbone interact. energy: -3.205 local terms energy: -205.789217 where: bonds (distance) C4'-P energy: -44.230 bonds (distance) P-C4' energy: -42.887 flat angles C4'-P-C4' energy: -42.974 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -43.928 Dist. restrs. and SS energy: -131.400 (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: -759.359705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.359705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.759705 (E_RNA) where: Base-Base interactions energy: -422.701 where: short stacking energy: -166.655 Base-Backbone interact. energy: -2.980 local terms energy: -204.079050 where: bonds (distance) C4'-P energy: -42.987 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -41.908 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -45.207 Dist. restrs. and SS energy: -129.600 (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: 35 Temperature: 1.350000 Total energy: -742.055103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.055103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.255103 (E_RNA) where: Base-Base interactions energy: -410.696 where: short stacking energy: -158.825 Base-Backbone interact. energy: -3.110 local terms energy: -200.448875 where: bonds (distance) C4'-P energy: -47.248 bonds (distance) P-C4' energy: -40.488 flat angles C4'-P-C4' energy: -36.986 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -42.639 Dist. restrs. and SS energy: -127.800 (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: 36 Temperature: 0.900000 Total energy: -786.342363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.342363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.742363 (E_RNA) where: Base-Base interactions energy: -437.939 where: short stacking energy: -172.606 Base-Backbone interact. energy: -4.602 local terms energy: -214.201566 where: bonds (distance) C4'-P energy: -45.754 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -42.425 flat angles P-C4'-P energy: -34.189 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: -129.600 (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: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -776.518671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.518671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.118671 (E_RNA) where: Base-Base interactions energy: -434.339 where: short stacking energy: -165.652 Base-Backbone interact. energy: -1.844 local terms energy: -208.935728 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -43.887 flat angles C4'-P-C4' energy: -40.808 flat angles P-C4'-P energy: -34.442 tors. eta vs tors. theta energy: -45.026 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: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -776.150387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.150387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.750387 (E_RNA) where: Base-Base interactions energy: -428.275 where: short stacking energy: -166.528 Base-Backbone interact. energy: -3.002 local terms energy: -213.473208 where: bonds (distance) C4'-P energy: -46.540 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -42.643 flat angles P-C4'-P energy: -34.640 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: -131.400 (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: 36 Temperature: 1.050000 Total energy: -779.478924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.478924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.078924 (E_RNA) where: Base-Base interactions energy: -435.491 where: short stacking energy: -171.637 Base-Backbone interact. energy: -2.918 local terms energy: -209.670003 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -42.099 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: -131.400 (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: 36 Temperature: 1.100000 Total energy: -769.625326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.625326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.425326 (E_RNA) where: Base-Base interactions energy: -428.383 where: short stacking energy: -172.005 Base-Backbone interact. energy: -0.928 local terms energy: -207.114714 where: bonds (distance) C4'-P energy: -44.648 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -42.606 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -47.402 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: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -755.802809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.802809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.202809 (E_RNA) where: Base-Base interactions energy: -409.069 where: short stacking energy: -157.962 Base-Backbone interact. energy: -2.975 local terms energy: -214.158761 where: bonds (distance) C4'-P energy: -47.103 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -43.031 flat angles P-C4'-P energy: -34.913 tors. eta vs tors. theta energy: -45.862 Dist. restrs. and SS energy: -129.600 (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: 36 Temperature: 1.200000 Total energy: -764.902488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.902488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.302488 (E_RNA) where: Base-Base interactions energy: -423.873 where: short stacking energy: -165.003 Base-Backbone interact. energy: -3.073 local terms energy: -208.356578 where: bonds (distance) C4'-P energy: -44.064 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -34.866 tors. eta vs tors. theta energy: -47.069 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: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -758.601429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.601429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.801429 (E_RNA) where: Base-Base interactions energy: -417.973 where: short stacking energy: -166.470 Base-Backbone interact. energy: -1.637 local terms energy: -211.191191 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -42.471 flat angles C4'-P-C4' energy: -42.456 flat angles P-C4'-P energy: -32.288 tors. eta vs tors. theta energy: -48.115 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: 9, replica: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -762.645408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.645408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.445408 (E_RNA) where: Base-Base interactions energy: -424.071 where: short stacking energy: -168.150 Base-Backbone interact. energy: -2.827 local terms energy: -211.547903 where: bonds (distance) C4'-P energy: -45.423 bonds (distance) P-C4' energy: -40.798 flat angles C4'-P-C4' energy: -44.613 flat angles P-C4'-P energy: -34.271 tors. eta vs tors. theta energy: -46.444 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -746.696564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.696564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.896564 (E_RNA) where: Base-Base interactions energy: -409.739 where: short stacking energy: -163.204 Base-Backbone interact. energy: -2.927 local terms energy: -206.230915 where: bonds (distance) C4'-P energy: -44.743 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -42.680 flat angles P-C4'-P energy: -32.021 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: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -789.493225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.493225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.093225 (E_RNA) where: Base-Base interactions energy: -441.056 where: short stacking energy: -175.639 Base-Backbone interact. energy: -3.807 local terms energy: -213.230251 where: bonds (distance) C4'-P energy: -46.383 bonds (distance) P-C4' energy: -43.747 flat angles C4'-P-C4' energy: -39.749 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: -131.400 (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: 37 Temperature: 0.950000 Total energy: -782.392152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.392152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.992152 (E_RNA) where: Base-Base interactions energy: -430.926 where: short stacking energy: -166.749 Base-Backbone interact. energy: -3.131 local terms energy: -216.934967 where: bonds (distance) C4'-P energy: -48.328 bonds (distance) P-C4' energy: -43.400 flat angles C4'-P-C4' energy: -41.862 flat angles P-C4'-P energy: -35.328 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: -131.400 (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: 37 Temperature: 1.000000 Total energy: -774.791022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.791022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.391022 (E_RNA) where: Base-Base interactions energy: -428.199 where: short stacking energy: -165.736 Base-Backbone interact. energy: -1.879 local terms energy: -213.313474 where: bonds (distance) C4'-P energy: -45.571 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -42.508 flat angles P-C4'-P energy: -34.847 tors. eta vs tors. theta energy: -47.234 Dist. restrs. and SS energy: -131.400 (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: 37 Temperature: 1.050000 Total energy: -777.842508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.842508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.642508 (E_RNA) where: Base-Base interactions energy: -429.245 where: short stacking energy: -165.000 Base-Backbone interact. energy: -2.776 local terms energy: -212.620942 where: bonds (distance) C4'-P energy: -46.217 bonds (distance) P-C4' energy: -42.108 flat angles C4'-P-C4' energy: -42.666 flat angles P-C4'-P energy: -34.537 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: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -767.151923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.151923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.551923 (E_RNA) where: Base-Base interactions energy: -427.836 where: short stacking energy: -166.155 Base-Backbone interact. energy: -3.767 local terms energy: -205.949445 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -40.779 flat angles C4'-P-C4' energy: -39.006 flat angles P-C4'-P energy: -34.391 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: -129.600 (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: 37 Temperature: 1.150000 Total energy: -760.178155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.178155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.778155 (E_RNA) where: Base-Base interactions energy: -421.326 where: short stacking energy: -160.210 Base-Backbone interact. energy: -0.136 local terms energy: -207.316688 where: bonds (distance) C4'-P energy: -44.047 bonds (distance) P-C4' energy: -40.636 flat angles C4'-P-C4' energy: -41.520 flat angles P-C4'-P energy: -34.385 tors. eta vs tors. theta energy: -46.729 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: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -758.100660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.100660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.100660 (E_RNA) where: Base-Base interactions energy: -424.368 where: short stacking energy: -162.720 Base-Backbone interact. energy: -1.861 local terms energy: -205.871705 where: bonds (distance) C4'-P energy: -46.768 bonds (distance) P-C4' energy: -41.216 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -42.114 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -752.780279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.780279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.180279 (E_RNA) where: Base-Base interactions energy: -415.889 where: short stacking energy: -155.419 Base-Backbone interact. energy: -3.077 local terms energy: -204.214410 where: bonds (distance) C4'-P energy: -46.336 bonds (distance) P-C4' energy: -40.422 flat angles C4'-P-C4' energy: -45.839 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -43.309 Dist. restrs. and SS energy: -129.600 (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: 37 Temperature: 1.300000 Total energy: -752.686842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.686842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.486842 (E_RNA) where: Base-Base interactions energy: -407.537 where: short stacking energy: -160.156 Base-Backbone interact. energy: -2.887 local terms energy: -209.063640 where: bonds (distance) C4'-P energy: -46.494 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -44.187 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -44.415 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: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -752.161197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.161197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.761197 (E_RNA) where: Base-Base interactions energy: -412.059 where: short stacking energy: -165.675 Base-Backbone interact. energy: -2.170 local terms energy: -206.532428 where: bonds (distance) C4'-P energy: -42.248 bonds (distance) P-C4' energy: -41.157 flat angles C4'-P-C4' energy: -43.634 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -47.979 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: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -788.608920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.608920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.208920 (E_RNA) where: Base-Base interactions energy: -437.705 where: short stacking energy: -171.125 Base-Backbone interact. energy: -2.927 local terms energy: -216.577163 where: bonds (distance) C4'-P energy: -45.745 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -44.204 flat angles P-C4'-P energy: -35.060 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: -131.400 (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: 38 Temperature: 0.950000 Total energy: -785.512625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.512625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.312625 (E_RNA) where: Base-Base interactions energy: -436.045 where: short stacking energy: -165.407 Base-Backbone interact. energy: -3.201 local terms energy: -213.066652 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -41.940 flat angles P-C4'-P energy: -31.972 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: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -778.646862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.646862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.246862 (E_RNA) where: Base-Base interactions energy: -434.808 where: short stacking energy: -167.385 Base-Backbone interact. energy: -3.303 local terms energy: -209.136233 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -42.762 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -48.145 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: 38 Temperature: 1.050000 Total energy: -778.814156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.814156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.414156 (E_RNA) where: Base-Base interactions energy: -434.181 where: short stacking energy: -164.585 Base-Backbone interact. energy: -3.019 local terms energy: -210.214375 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -43.634 flat angles P-C4'-P energy: -33.554 tors. eta vs tors. theta energy: -45.601 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: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -762.283420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.283420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.683420 (E_RNA) where: Base-Base interactions energy: -425.850 where: short stacking energy: -162.756 Base-Backbone interact. energy: -1.803 local terms energy: -205.030966 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -40.964 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -45.937 Dist. restrs. and SS energy: -129.600 (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: 38 Temperature: 1.150000 Total energy: -770.716186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.716186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.116186 (E_RNA) where: Base-Base interactions energy: -430.254 where: short stacking energy: -161.785 Base-Backbone interact. energy: -3.336 local terms energy: -207.526190 where: bonds (distance) C4'-P energy: -45.997 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -40.407 flat angles P-C4'-P energy: -33.219 tors. eta vs tors. theta energy: -45.926 Dist. restrs. and SS energy: -129.600 (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: 38 Temperature: 1.200000 Total energy: -776.765848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.765848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.965848 (E_RNA) where: Base-Base interactions energy: -430.664 where: short stacking energy: -164.028 Base-Backbone interact. energy: -3.130 local terms energy: -215.172389 where: bonds (distance) C4'-P energy: -46.367 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -47.713 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -46.671 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: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -759.087765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.087765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.087765 (E_RNA) where: Base-Base interactions energy: -423.515 where: short stacking energy: -161.490 Base-Backbone interact. energy: -2.603 local terms energy: -206.970071 where: bonds (distance) C4'-P energy: -47.119 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -41.731 flat angles P-C4'-P energy: -33.316 tors. eta vs tors. theta energy: -40.314 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -741.809615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.809615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.409615 (E_RNA) where: Base-Base interactions energy: -404.673 where: short stacking energy: -154.853 Base-Backbone interact. energy: -2.710 local terms energy: -203.026157 where: bonds (distance) C4'-P energy: -47.066 bonds (distance) P-C4' energy: -37.811 flat angles C4'-P-C4' energy: -41.670 flat angles P-C4'-P energy: -32.785 tors. eta vs tors. theta energy: -43.695 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: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -740.618722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.618722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.018722 (E_RNA) where: Base-Base interactions energy: -406.443 where: short stacking energy: -150.259 Base-Backbone interact. energy: -3.461 local terms energy: -201.114185 where: bonds (distance) C4'-P energy: -41.896 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -44.780 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -40.268 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: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -796.093432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.093432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.693432 (E_RNA) where: Base-Base interactions energy: -444.617 where: short stacking energy: -170.655 Base-Backbone interact. energy: -3.042 local terms energy: -217.034330 where: bonds (distance) C4'-P energy: -45.303 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -44.757 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -49.026 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: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -790.015574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.015574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.615574 (E_RNA) where: Base-Base interactions energy: -438.167 where: short stacking energy: -175.189 Base-Backbone interact. energy: -2.988 local terms energy: -217.460597 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -43.921 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -49.175 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: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -781.514963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.514963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.114963 (E_RNA) where: Base-Base interactions energy: -435.266 where: short stacking energy: -169.257 Base-Backbone interact. energy: -3.059 local terms energy: -211.789920 where: bonds (distance) C4'-P energy: -42.387 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -45.137 flat angles P-C4'-P energy: -32.238 tors. eta vs tors. theta energy: -49.888 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: 4, replica: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -772.019087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.019087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.819087 (E_RNA) where: Base-Base interactions energy: -424.992 where: short stacking energy: -160.046 Base-Backbone interact. energy: -3.448 local terms energy: -210.379142 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -40.830 flat angles P-C4'-P energy: -32.877 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: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -770.655755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.655755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.455755 (E_RNA) where: Base-Base interactions energy: -423.174 where: short stacking energy: -164.739 Base-Backbone interact. energy: -2.949 local terms energy: -211.333141 where: bonds (distance) C4'-P energy: -44.254 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -40.332 flat angles P-C4'-P energy: -34.398 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: -133.200 (S_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: 39 Temperature: 1.150000 Total energy: -773.495833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.495833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.495833 (E_RNA) where: Base-Base interactions energy: -431.353 where: short stacking energy: -168.213 Base-Backbone interact. energy: -3.106 local terms energy: -213.036780 where: bonds (distance) C4'-P energy: -46.047 bonds (distance) P-C4' energy: -43.654 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -51.866 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -775.677443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.677443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.677443 (E_RNA) where: Base-Base interactions energy: -432.080 where: short stacking energy: -161.720 Base-Backbone interact. energy: -3.305 local terms energy: -214.292219 where: bonds (distance) C4'-P energy: -45.749 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -42.245 flat angles P-C4'-P energy: -32.586 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -749.808114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.808114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.408114 (E_RNA) where: Base-Base interactions energy: -412.124 where: short stacking energy: -158.803 Base-Backbone interact. energy: -2.881 local terms energy: -212.402795 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -41.281 flat angles C4'-P-C4' energy: -42.939 flat angles P-C4'-P energy: -34.548 tors. eta vs tors. theta energy: -47.134 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -752.744349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.744349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.144349 (E_RNA) where: Base-Base interactions energy: -416.972 where: short stacking energy: -158.622 Base-Backbone interact. energy: -3.003 local terms energy: -203.169533 where: bonds (distance) C4'-P energy: -43.767 bonds (distance) P-C4' energy: -38.572 flat angles C4'-P-C4' energy: -40.348 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -46.679 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: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -748.852762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.852762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.452762 (E_RNA) where: Base-Base interactions energy: -408.624 where: short stacking energy: -153.768 Base-Backbone interact. energy: -2.972 local terms energy: -205.856642 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -40.973 flat angles C4'-P-C4' energy: -42.171 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -44.932 Dist. restrs. and SS energy: -131.400 (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: 40 Temperature: 0.900000 Total energy: -781.287098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.287098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.887098 (E_RNA) where: Base-Base interactions energy: -430.066 where: short stacking energy: -166.219 Base-Backbone interact. energy: -2.884 local terms energy: -216.937224 where: bonds (distance) C4'-P energy: -46.847 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -45.439 flat angles P-C4'-P energy: -35.030 tors. eta vs tors. theta energy: -47.542 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: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -776.917316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.917316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.317316 (E_RNA) where: Base-Base interactions energy: -426.237 where: short stacking energy: -164.562 Base-Backbone interact. energy: -3.298 local terms energy: -217.782989 where: bonds (distance) C4'-P energy: -47.004 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -43.753 flat angles P-C4'-P energy: -33.361 tors. eta vs tors. theta energy: -48.686 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: 3, replica: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -775.384481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.384481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.984481 (E_RNA) where: Base-Base interactions energy: -433.280 where: short stacking energy: -168.001 Base-Backbone interact. energy: -2.800 local terms energy: -207.904554 where: bonds (distance) C4'-P energy: -39.655 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -43.033 flat angles P-C4'-P energy: -32.750 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: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -781.605745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.605745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.205745 (E_RNA) where: Base-Base interactions energy: -437.990 where: short stacking energy: -166.942 Base-Backbone interact. energy: -3.664 local terms energy: -208.551653 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -41.980 flat angles P-C4'-P energy: -33.083 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: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -774.724037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.724037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.924037 (E_RNA) where: Base-Base interactions energy: -435.137 where: short stacking energy: -163.237 Base-Backbone interact. energy: -2.811 local terms energy: -208.976633 where: bonds (distance) C4'-P energy: -44.806 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -44.624 flat angles P-C4'-P energy: -32.533 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: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -770.388688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.388688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.988688 (E_RNA) where: Base-Base interactions energy: -426.589 where: short stacking energy: -163.644 Base-Backbone interact. energy: -2.951 local terms energy: -209.448611 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -40.710 flat angles C4'-P-C4' energy: -45.618 flat angles P-C4'-P energy: -30.732 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: -131.400 (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: 40 Temperature: 1.200000 Total energy: -761.920779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.920779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.520779 (E_RNA) where: Base-Base interactions energy: -422.667 where: short stacking energy: -165.741 Base-Backbone interact. energy: -4.098 local terms energy: -203.755784 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -36.533 flat angles C4'-P-C4' energy: -41.240 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -49.253 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: 8, replica: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -761.890588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.890588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.290588 (E_RNA) where: Base-Base interactions energy: -426.121 where: short stacking energy: -163.911 Base-Backbone interact. energy: -2.114 local terms energy: -204.056134 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -43.005 flat angles C4'-P-C4' energy: -41.259 flat angles P-C4'-P energy: -30.775 tors. eta vs tors. theta energy: -46.066 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: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -737.186267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.186267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.186267 (E_RNA) where: Base-Base interactions energy: -403.865 where: short stacking energy: -153.530 Base-Backbone interact. energy: -3.095 local terms energy: -204.226458 where: bonds (distance) C4'-P energy: -42.541 bonds (distance) P-C4' energy: -42.863 flat angles C4'-P-C4' energy: -46.072 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -40.816 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: 10, replica: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -744.726625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.726625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.526625 (E_RNA) where: Base-Base interactions energy: -408.238 where: short stacking energy: -157.447 Base-Backbone interact. energy: -3.138 local terms energy: -200.150801 where: bonds (distance) C4'-P energy: -43.448 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -43.599 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -42.921 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: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -785.713050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.713050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.313050 (E_RNA) where: Base-Base interactions energy: -437.065 where: short stacking energy: -172.052 Base-Backbone interact. energy: -1.054 local terms energy: -216.193517 where: bonds (distance) C4'-P energy: -46.644 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -41.547 flat angles P-C4'-P energy: -34.787 tors. eta vs tors. theta energy: -48.785 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: 2, replica: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -784.620588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.620588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.220588 (E_RNA) where: Base-Base interactions energy: -430.633 where: short stacking energy: -172.797 Base-Backbone interact. energy: -5.403 local terms energy: -217.185033 where: bonds (distance) C4'-P energy: -45.439 bonds (distance) P-C4' energy: -42.843 flat angles C4'-P-C4' energy: -45.986 flat angles P-C4'-P energy: -33.127 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: -131.400 (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: 41 Temperature: 1.000000 Total energy: -767.090656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.090656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.490656 (E_RNA) where: Base-Base interactions energy: -423.455 where: short stacking energy: -158.109 Base-Backbone interact. energy: -2.992 local terms energy: -211.044198 where: bonds (distance) C4'-P energy: -44.359 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -45.450 flat angles P-C4'-P energy: -34.963 tors. eta vs tors. theta energy: -46.225 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: 4, replica: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -770.451393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.451393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.251393 (E_RNA) where: Base-Base interactions energy: -425.469 where: short stacking energy: -165.468 Base-Backbone interact. energy: -2.970 local terms energy: -208.812623 where: bonds (distance) C4'-P energy: -43.998 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -46.180 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -47.886 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: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -777.767015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.767015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.567015 (E_RNA) where: Base-Base interactions energy: -425.606 where: short stacking energy: -165.930 Base-Backbone interact. energy: -2.480 local terms energy: -216.481307 where: bonds (distance) C4'-P energy: -47.584 bonds (distance) P-C4' energy: -43.014 flat angles C4'-P-C4' energy: -42.857 flat angles P-C4'-P energy: -35.122 tors. eta vs tors. theta energy: -47.905 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: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -759.937890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.937890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.737890 (E_RNA) where: Base-Base interactions energy: -417.058 where: short stacking energy: -160.715 Base-Backbone interact. energy: -2.865 local terms energy: -206.815120 where: bonds (distance) C4'-P energy: -44.560 bonds (distance) P-C4' energy: -41.480 flat angles C4'-P-C4' energy: -42.912 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -46.070 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: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -768.371387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.371387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.971387 (E_RNA) where: Base-Base interactions energy: -417.725 where: short stacking energy: -156.700 Base-Backbone interact. energy: -2.071 local terms energy: -217.175054 where: bonds (distance) C4'-P energy: -46.822 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -44.847 flat angles P-C4'-P energy: -34.380 tors. eta vs tors. theta energy: -45.954 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: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -747.012413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.012413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.612413 (E_RNA) where: Base-Base interactions energy: -414.566 where: short stacking energy: -155.204 Base-Backbone interact. energy: -0.206 local terms energy: -200.839868 where: bonds (distance) C4'-P energy: -44.085 bonds (distance) P-C4' energy: -44.286 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -36.054 tors. eta vs tors. theta energy: -42.103 Dist. restrs. and SS energy: -131.400 (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: 41 Temperature: 1.300000 Total energy: -752.955377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.955377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.555377 (E_RNA) where: Base-Base interactions energy: -415.745 where: short stacking energy: -155.187 Base-Backbone interact. energy: -3.707 local terms energy: -202.103458 where: bonds (distance) C4'-P energy: -42.681 bonds (distance) P-C4' energy: -42.599 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -31.510 tors. eta vs tors. theta energy: -45.185 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: 10, replica: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -744.773573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.773573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.373573 (E_RNA) where: Base-Base interactions energy: -405.484 where: short stacking energy: -161.281 Base-Backbone interact. energy: -2.974 local terms energy: -204.916113 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -41.137 flat angles C4'-P-C4' energy: -42.499 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -43.326 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: 1, replica: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -794.312636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.312636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.912636 (E_RNA) where: Base-Base interactions energy: -446.366 where: short stacking energy: -176.532 Base-Backbone interact. energy: -2.957 local terms energy: -213.589935 where: bonds (distance) C4'-P energy: -45.791 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -43.030 flat angles P-C4'-P energy: -33.836 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: -131.400 (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: 42 Temperature: 0.950000 Total energy: -787.092658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.092658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.692658 (E_RNA) where: Base-Base interactions energy: -445.526 where: short stacking energy: -172.412 Base-Backbone interact. energy: -2.412 local terms energy: -207.755046 where: bonds (distance) C4'-P energy: -41.183 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -42.365 flat angles P-C4'-P energy: -34.025 tors. eta vs tors. theta energy: -45.981 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: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -783.216185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.216185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.216185 (E_RNA) where: Base-Base interactions energy: -432.702 where: short stacking energy: -165.469 Base-Backbone interact. energy: -3.356 local terms energy: -221.158148 where: bonds (distance) C4'-P energy: -46.334 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -46.166 flat angles P-C4'-P energy: -35.375 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -752.982936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.982936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.982936 (E_RNA) where: Base-Base interactions energy: -415.043 where: short stacking energy: -151.813 Base-Backbone interact. energy: -3.041 local terms energy: -208.898956 where: bonds (distance) C4'-P energy: -46.003 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -43.744 flat angles P-C4'-P energy: -29.809 tors. eta vs tors. theta energy: -45.425 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -765.015511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.015511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.815511 (E_RNA) where: Base-Base interactions energy: -429.547 where: short stacking energy: -161.158 Base-Backbone interact. energy: -3.095 local terms energy: -208.174371 where: bonds (distance) C4'-P energy: -42.765 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -44.498 flat angles P-C4'-P energy: -35.115 tors. eta vs tors. theta energy: -40.109 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -769.124244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.124244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.724244 (E_RNA) where: Base-Base interactions energy: -428.091 where: short stacking energy: -169.599 Base-Backbone interact. energy: -3.293 local terms energy: -206.339833 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -41.054 flat angles C4'-P-C4' energy: -39.419 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: -131.400 (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: 42 Temperature: 1.200000 Total energy: -759.348018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.348018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.148018 (E_RNA) where: Base-Base interactions energy: -417.441 where: short stacking energy: -158.009 Base-Backbone interact. energy: -2.957 local terms energy: -205.750897 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -42.467 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -31.363 tors. eta vs tors. theta energy: -45.609 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -746.433617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.433617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.833617 (E_RNA) where: Base-Base interactions energy: -414.766 where: short stacking energy: -145.862 Base-Backbone interact. energy: -2.864 local terms energy: -199.203819 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -42.769 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -41.056 Dist. restrs. and SS energy: -129.600 (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: 42 Temperature: 1.300000 Total energy: -740.965983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.965983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.565983 (E_RNA) where: Base-Base interactions energy: -399.910 where: short stacking energy: -143.124 Base-Backbone interact. energy: -2.941 local terms energy: -206.715466 where: bonds (distance) C4'-P energy: -46.859 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -40.244 flat angles P-C4'-P energy: -31.490 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: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -749.171926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.171926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.971926 (E_RNA) where: Base-Base interactions energy: -410.073 where: short stacking energy: -160.268 Base-Backbone interact. energy: -3.100 local terms energy: -202.799128 where: bonds (distance) C4'-P energy: -45.868 bonds (distance) P-C4' energy: -42.504 flat angles C4'-P-C4' energy: -37.688 flat angles P-C4'-P energy: -32.326 tors. eta vs tors. theta energy: -44.414 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: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -790.051744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.051744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.651744 (E_RNA) where: Base-Base interactions energy: -446.494 where: short stacking energy: -174.637 Base-Backbone interact. energy: -2.487 local terms energy: -209.670399 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -42.999 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -46.143 Dist. restrs. and SS energy: -131.400 (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: 43 Temperature: 0.950000 Total energy: -783.140561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.140561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.940561 (E_RNA) where: Base-Base interactions energy: -433.723 where: short stacking energy: -169.736 Base-Backbone interact. energy: -3.119 local terms energy: -213.098974 where: bonds (distance) C4'-P energy: -46.065 bonds (distance) P-C4' energy: -44.737 flat angles C4'-P-C4' energy: -44.113 flat angles P-C4'-P energy: -32.279 tors. eta vs tors. theta energy: -45.905 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: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -784.968126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.968126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.768126 (E_RNA) where: Base-Base interactions energy: -432.490 where: short stacking energy: -169.908 Base-Backbone interact. energy: -4.845 local terms energy: -214.433253 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -43.292 flat angles P-C4'-P energy: -32.912 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: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -768.307813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.307813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.907813 (E_RNA) where: Base-Base interactions energy: -428.317 where: short stacking energy: -160.435 Base-Backbone interact. energy: -3.048 local terms energy: -205.543400 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -40.001 flat angles C4'-P-C4' energy: -41.640 flat angles P-C4'-P energy: -35.050 tors. eta vs tors. theta energy: -43.976 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: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -763.278879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.278879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.478879 (E_RNA) where: Base-Base interactions energy: -417.073 where: short stacking energy: -159.470 Base-Backbone interact. energy: -2.949 local terms energy: -215.456694 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -43.292 flat angles P-C4'-P energy: -34.812 tors. eta vs tors. theta energy: -48.272 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: 43 Temperature: 1.150000 Total energy: -766.983271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.983271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.583271 (E_RNA) where: Base-Base interactions energy: -422.318 where: short stacking energy: -158.451 Base-Backbone interact. energy: -3.501 local terms energy: -209.764886 where: bonds (distance) C4'-P energy: -47.868 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -41.733 flat angles P-C4'-P energy: -32.714 tors. eta vs tors. theta energy: -43.613 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: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -772.220617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.220617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.020617 (E_RNA) where: Base-Base interactions energy: -423.070 where: short stacking energy: -166.885 Base-Backbone interact. energy: -2.943 local terms energy: -213.007847 where: bonds (distance) C4'-P energy: -42.266 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -45.843 flat angles P-C4'-P energy: -36.012 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: 43 Temperature: 1.250000 Total energy: -762.055683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.055683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.855683 (E_RNA) where: Base-Base interactions energy: -427.176 where: short stacking energy: -155.267 Base-Backbone interact. energy: -3.815 local terms energy: -206.864843 where: bonds (distance) C4'-P energy: -43.667 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -40.715 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -748.945506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.945506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.345506 (E_RNA) where: Base-Base interactions energy: -407.379 where: short stacking energy: -158.729 Base-Backbone interact. energy: -3.135 local terms energy: -208.830931 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -43.882 flat angles P-C4'-P energy: -33.896 tors. eta vs tors. theta energy: -43.807 Dist. restrs. and SS energy: -129.600 (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: 43 Temperature: 1.350000 Total energy: -752.440329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.440329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.640329 (E_RNA) where: Base-Base interactions energy: -415.544 where: short stacking energy: -159.633 Base-Backbone interact. energy: -4.086 local terms energy: -205.010150 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -42.164 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -31.835 tors. eta vs tors. theta energy: -47.511 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: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -782.990808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.990808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.590808 (E_RNA) where: Base-Base interactions energy: -438.940 where: short stacking energy: -177.470 Base-Backbone interact. energy: -3.008 local terms energy: -209.642799 where: bonds (distance) C4'-P energy: -43.957 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -41.218 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -51.596 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: 2, replica: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -780.810309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.810309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.410309 (E_RNA) where: Base-Base interactions energy: -430.963 where: short stacking energy: -164.366 Base-Backbone interact. energy: -3.055 local terms energy: -215.392660 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -47.219 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -45.516 Dist. restrs. and SS energy: -131.400 (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: 44 Temperature: 1.000000 Total energy: -767.936974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.936974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.336974 (E_RNA) where: Base-Base interactions energy: -427.006 where: short stacking energy: -164.221 Base-Backbone interact. energy: -2.993 local terms energy: -208.337774 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -42.948 flat angles P-C4'-P energy: -34.441 tors. eta vs tors. theta energy: -44.593 Dist. restrs. and SS energy: -129.600 (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: 44 Temperature: 1.050000 Total energy: -767.266660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.266660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.866660 (E_RNA) where: Base-Base interactions energy: -417.279 where: short stacking energy: -169.383 Base-Backbone interact. energy: -3.799 local terms energy: -214.788966 where: bonds (distance) C4'-P energy: -43.123 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -46.248 flat angles P-C4'-P energy: -32.267 tors. eta vs tors. theta energy: -49.074 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: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -765.938961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.938961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.538961 (E_RNA) where: Base-Base interactions energy: -419.196 where: short stacking energy: -162.344 Base-Backbone interact. energy: -2.384 local terms energy: -212.958309 where: bonds (distance) C4'-P energy: -41.514 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -47.126 flat angles P-C4'-P energy: -35.268 tors. eta vs tors. theta energy: -45.219 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: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -758.677799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.677799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.277799 (E_RNA) where: Base-Base interactions energy: -424.509 where: short stacking energy: -169.003 Base-Backbone interact. energy: -2.293 local terms energy: -200.476003 where: bonds (distance) C4'-P energy: -43.269 bonds (distance) P-C4' energy: -40.619 flat angles C4'-P-C4' energy: -40.396 flat angles P-C4'-P energy: -29.086 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: 7, replica: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -754.261160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.261160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.861160 (E_RNA) where: Base-Base interactions energy: -409.502 where: short stacking energy: -158.455 Base-Backbone interact. energy: -3.037 local terms energy: -210.322468 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -44.141 flat angles P-C4'-P energy: -32.857 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: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -755.909614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.909614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.509614 (E_RNA) where: Base-Base interactions energy: -411.432 where: short stacking energy: -154.924 Base-Backbone interact. energy: -2.990 local terms energy: -210.087548 where: bonds (distance) C4'-P energy: -45.633 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -48.698 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: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -750.430037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.430037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.030037 (E_RNA) where: Base-Base interactions energy: -414.213 where: short stacking energy: -150.817 Base-Backbone interact. energy: -1.900 local terms energy: -202.916591 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -39.819 flat angles C4'-P-C4' energy: -42.228 flat angles P-C4'-P energy: -33.967 tors. eta vs tors. theta energy: -41.235 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: 10, replica: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -747.151585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.151585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.751585 (E_RNA) where: Base-Base interactions energy: -408.912 where: short stacking energy: -147.633 Base-Backbone interact. energy: -3.102 local terms energy: -203.737553 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -39.782 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -42.229 Dist. restrs. and SS energy: -131.400 (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: 45 Temperature: 0.900000 Total energy: -787.616189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.616189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.216189 (E_RNA) where: Base-Base interactions energy: -439.774 where: short stacking energy: -170.294 Base-Backbone interact. energy: -3.029 local terms energy: -213.413550 where: bonds (distance) C4'-P energy: -45.131 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -43.556 flat angles P-C4'-P energy: -31.312 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: -131.400 (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: 45 Temperature: 0.950000 Total energy: -780.370461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.370461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.170461 (E_RNA) where: Base-Base interactions energy: -435.115 where: short stacking energy: -168.076 Base-Backbone interact. energy: -2.678 local terms energy: -209.378122 where: bonds (distance) C4'-P energy: -41.991 bonds (distance) P-C4' energy: -42.661 flat angles C4'-P-C4' energy: -43.611 flat angles P-C4'-P energy: -35.199 tors. eta vs tors. theta energy: -45.916 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: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -775.575331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.575331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.175331 (E_RNA) where: Base-Base interactions energy: -425.356 where: short stacking energy: -162.599 Base-Backbone interact. energy: -3.326 local terms energy: -215.493755 where: bonds (distance) C4'-P energy: -43.662 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -45.603 flat angles P-C4'-P energy: -33.832 tors. eta vs tors. theta energy: -48.094 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: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -768.539217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.539217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.139217 (E_RNA) where: Base-Base interactions energy: -421.059 where: short stacking energy: -163.055 Base-Backbone interact. energy: -3.233 local terms energy: -212.847057 where: bonds (distance) C4'-P energy: -46.495 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -44.910 flat angles P-C4'-P energy: -32.540 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: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -775.106951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.106951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.506951 (E_RNA) where: Base-Base interactions energy: -425.267 where: short stacking energy: -163.015 Base-Backbone interact. energy: -2.954 local terms energy: -217.286039 where: bonds (distance) C4'-P energy: -45.835 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -44.604 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: -129.600 (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: -755.352497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.352497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.752497 (E_RNA) where: Base-Base interactions energy: -420.073 where: short stacking energy: -158.670 Base-Backbone interact. energy: -3.017 local terms energy: -202.662180 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -43.413 flat angles C4'-P-C4' energy: -40.146 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -46.733 Dist. restrs. and SS energy: -129.600 (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: 45 Temperature: 1.200000 Total energy: -750.298024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.298024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.498024 (E_RNA) where: Base-Base interactions energy: -415.852 where: short stacking energy: -163.367 Base-Backbone interact. energy: -3.218 local terms energy: -203.427950 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -40.499 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -48.982 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: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -761.541797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.541797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.741797 (E_RNA) where: Base-Base interactions energy: -422.079 where: short stacking energy: -168.011 Base-Backbone interact. energy: -2.759 local terms energy: -208.903843 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -42.573 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -31.676 tors. eta vs tors. theta energy: -46.237 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: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -750.726485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.726485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.526485 (E_RNA) where: Base-Base interactions energy: -407.491 where: short stacking energy: -147.710 Base-Backbone interact. energy: -4.158 local terms energy: -205.876852 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -39.219 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -42.683 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: 10, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -743.273569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.273569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.473569 (E_RNA) where: Base-Base interactions energy: -418.386 where: short stacking energy: -158.168 Base-Backbone interact. energy: -3.125 local terms energy: -193.962760 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -38.713 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: -127.800 (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: 46 Temperature: 0.900000 Total energy: -781.923776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.923776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.523776 (E_RNA) where: Base-Base interactions energy: -435.469 where: short stacking energy: -169.161 Base-Backbone interact. energy: -1.036 local terms energy: -214.018759 where: bonds (distance) C4'-P energy: -44.784 bonds (distance) P-C4' energy: -43.613 flat angles C4'-P-C4' energy: -44.105 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: -131.400 (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: 46 Temperature: 0.950000 Total energy: -793.764240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.764240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.364240 (E_RNA) where: Base-Base interactions energy: -441.871 where: short stacking energy: -173.418 Base-Backbone interact. energy: -2.623 local terms energy: -217.870089 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -43.436 flat angles P-C4'-P energy: -35.231 tors. eta vs tors. theta energy: -50.501 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: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -772.288175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.288175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.488175 (E_RNA) where: Base-Base interactions energy: -433.513 where: short stacking energy: -167.851 Base-Backbone interact. energy: -3.020 local terms energy: -207.954728 where: bonds (distance) C4'-P energy: -42.727 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -44.536 flat angles P-C4'-P energy: -32.215 tors. eta vs tors. theta energy: -47.094 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: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -783.185887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.185887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.785887 (E_RNA) where: Base-Base interactions energy: -434.706 where: short stacking energy: -166.788 Base-Backbone interact. energy: -2.381 local terms energy: -214.698431 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -43.412 flat angles C4'-P-C4' energy: -46.254 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: -131.400 (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: 46 Temperature: 1.100000 Total energy: -766.668959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.668959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.068959 (E_RNA) where: Base-Base interactions energy: -425.901 where: short stacking energy: -153.838 Base-Backbone interact. energy: -3.052 local terms energy: -208.116288 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -43.359 flat angles P-C4'-P energy: -33.269 tors. eta vs tors. theta energy: -43.807 Dist. restrs. and SS energy: -129.600 (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: 46 Temperature: 1.150000 Total energy: -768.503814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.503814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.903814 (E_RNA) where: Base-Base interactions energy: -423.978 where: short stacking energy: -166.139 Base-Backbone interact. energy: -2.940 local terms energy: -211.985397 where: bonds (distance) C4'-P energy: -43.796 bonds (distance) P-C4' energy: -45.209 flat angles C4'-P-C4' energy: -41.597 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: -129.600 (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: 46 Temperature: 1.200000 Total energy: -769.350542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.350542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.950542 (E_RNA) where: Base-Base interactions energy: -426.607 where: short stacking energy: -161.390 Base-Backbone interact. energy: -3.133 local terms energy: -208.209942 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -43.065 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -46.080 Dist. restrs. and SS energy: -131.400 (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: 46 Temperature: 1.250000 Total energy: -752.280236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.280236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.680236 (E_RNA) where: Base-Base interactions energy: -415.362 where: short stacking energy: -163.759 Base-Backbone interact. energy: -2.756 local terms energy: -204.562007 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -42.257 flat angles C4'-P-C4' energy: -41.181 flat angles P-C4'-P energy: -33.059 tors. eta vs tors. theta energy: -45.065 Dist. restrs. and SS energy: -129.600 (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: 46 Temperature: 1.300000 Total energy: -758.553591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.553591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.553591 (E_RNA) where: Base-Base interactions energy: -422.903 where: short stacking energy: -165.748 Base-Backbone interact. energy: -3.147 local terms energy: -206.503868 where: bonds (distance) C4'-P energy: -43.049 bonds (distance) P-C4' energy: -41.624 flat angles C4'-P-C4' energy: -43.192 flat angles P-C4'-P energy: -34.792 tors. eta vs tors. theta energy: -43.847 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -747.575573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.575573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.175573 (E_RNA) where: Base-Base interactions energy: -405.003 where: short stacking energy: -157.199 Base-Backbone interact. energy: -2.540 local terms energy: -208.632567 where: bonds (distance) C4'-P energy: -43.765 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -41.427 flat angles P-C4'-P energy: -34.142 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: -131.400 (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: 47 Temperature: 0.900000 Total energy: -786.289702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.289702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.889702 (E_RNA) where: Base-Base interactions energy: -434.031 where: short stacking energy: -166.752 Base-Backbone interact. energy: -2.943 local terms energy: -217.915703 where: bonds (distance) C4'-P energy: -47.318 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -43.939 flat angles P-C4'-P energy: -33.655 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: -131.400 (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: 47 Temperature: 0.950000 Total energy: -777.945867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.945867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.145867 (E_RNA) where: Base-Base interactions energy: -435.068 where: short stacking energy: -172.434 Base-Backbone interact. energy: -4.426 local terms energy: -210.652224 where: bonds (distance) C4'-P energy: -44.023 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -41.841 flat angles P-C4'-P energy: -34.876 tors. eta vs tors. theta energy: -47.220 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: 3, replica: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -791.688879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.688879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.088879 (E_RNA) where: Base-Base interactions energy: -442.114 where: short stacking energy: -174.575 Base-Backbone interact. energy: -3.364 local terms energy: -216.610726 where: bonds (distance) C4'-P energy: -46.299 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -45.226 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -48.702 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: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -769.688388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.688388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.288388 (E_RNA) where: Base-Base interactions energy: -429.539 where: short stacking energy: -160.148 Base-Backbone interact. energy: -3.212 local terms energy: -205.537602 where: bonds (distance) C4'-P energy: -48.072 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -38.211 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -48.280 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: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -769.030093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.030093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.430093 (E_RNA) where: Base-Base interactions energy: -425.974 where: short stacking energy: -170.767 Base-Backbone interact. energy: -3.545 local terms energy: -209.910772 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -43.228 flat angles C4'-P-C4' energy: -38.951 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -50.435 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: 6, replica: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -768.471822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.471822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.271822 (E_RNA) where: Base-Base interactions energy: -424.994 where: short stacking energy: -163.721 Base-Backbone interact. energy: -3.066 local terms energy: -207.211879 where: bonds (distance) C4'-P energy: -46.292 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -41.413 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -45.016 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: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -753.250202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.250202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.050202 (E_RNA) where: Base-Base interactions energy: -413.115 where: short stacking energy: -154.051 Base-Backbone interact. energy: -2.877 local terms energy: -204.058006 where: bonds (distance) C4'-P energy: -44.247 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -42.448 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -43.785 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: 8, replica: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -756.162176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.162176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.162176 (E_RNA) where: Base-Base interactions energy: -419.733 where: short stacking energy: -162.130 Base-Backbone interact. energy: -3.003 local terms energy: -207.425974 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -46.796 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -734.021712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.021712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.421712 (E_RNA) where: Base-Base interactions energy: -400.053 where: short stacking energy: -144.788 Base-Backbone interact. energy: -2.981 local terms energy: -201.387420 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -42.893 flat angles C4'-P-C4' energy: -39.082 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -42.915 Dist. restrs. and SS energy: -129.600 (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: 47 Temperature: 1.350000 Total energy: -748.323120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.323120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.723120 (E_RNA) where: Base-Base interactions energy: -416.279 where: short stacking energy: -153.232 Base-Backbone interact. energy: -2.930 local terms energy: -199.514111 where: bonds (distance) C4'-P energy: -48.026 bonds (distance) P-C4' energy: -38.557 flat angles C4'-P-C4' energy: -41.208 flat angles P-C4'-P energy: -31.354 tors. eta vs tors. theta energy: -40.369 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: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -781.782570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.782570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.382570 (E_RNA) where: Base-Base interactions energy: -432.175 where: short stacking energy: -171.143 Base-Backbone interact. energy: -2.943 local terms energy: -215.264367 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -43.455 flat angles P-C4'-P energy: -35.109 tors. eta vs tors. theta energy: -47.408 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: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -783.795016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.795016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.395016 (E_RNA) where: Base-Base interactions energy: -434.259 where: short stacking energy: -169.781 Base-Backbone interact. energy: -3.577 local terms energy: -214.559282 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -42.283 flat angles P-C4'-P energy: -34.647 tors. eta vs tors. theta energy: -49.070 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: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -775.675646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.675646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.475646 (E_RNA) where: Base-Base interactions energy: -428.727 where: short stacking energy: -163.414 Base-Backbone interact. energy: -2.840 local terms energy: -210.908090 where: bonds (distance) C4'-P energy: -42.380 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -43.123 flat angles P-C4'-P energy: -34.869 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: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -784.519349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.519349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.119349 (E_RNA) where: Base-Base interactions energy: -432.407 where: short stacking energy: -164.206 Base-Backbone interact. energy: -3.260 local terms energy: -217.452409 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -45.831 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -48.970 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: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -766.671738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.671738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.271738 (E_RNA) where: Base-Base interactions energy: -422.259 where: short stacking energy: -163.289 Base-Backbone interact. energy: -2.976 local terms energy: -210.037182 where: bonds (distance) C4'-P energy: -43.024 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -45.187 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: -131.400 (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: 48 Temperature: 1.150000 Total energy: -759.437479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.437479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.237479 (E_RNA) where: Base-Base interactions energy: -413.951 where: short stacking energy: -153.066 Base-Backbone interact. energy: -4.013 local terms energy: -208.273854 where: bonds (distance) C4'-P energy: -46.385 bonds (distance) P-C4' energy: -39.038 flat angles C4'-P-C4' energy: -44.670 flat angles P-C4'-P energy: -37.531 tors. eta vs tors. theta energy: -40.650 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: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -761.436075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.436075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.836075 (E_RNA) where: Base-Base interactions energy: -423.254 where: short stacking energy: -160.363 Base-Backbone interact. energy: -4.096 local terms energy: -204.485547 where: bonds (distance) C4'-P energy: -44.685 bonds (distance) P-C4' energy: -40.313 flat angles C4'-P-C4' energy: -39.900 flat angles P-C4'-P energy: -35.262 tors. eta vs tors. theta energy: -44.326 Dist. restrs. and SS energy: -129.600 (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: 48 Temperature: 1.250000 Total energy: -763.243780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.243780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.043780 (E_RNA) where: Base-Base interactions energy: -415.355 where: short stacking energy: -160.293 Base-Backbone interact. energy: -3.521 local terms energy: -211.167332 where: bonds (distance) C4'-P energy: -47.140 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -40.041 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -47.788 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: 9, replica: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -768.994898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.994898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.594898 (E_RNA) where: Base-Base interactions energy: -429.250 where: short stacking energy: -165.196 Base-Backbone interact. energy: -3.204 local terms energy: -205.141225 where: bonds (distance) C4'-P energy: -40.689 bonds (distance) P-C4' energy: -42.372 flat angles C4'-P-C4' energy: -45.098 flat angles P-C4'-P energy: -31.009 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: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -745.501533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.501533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.901533 (E_RNA) where: Base-Base interactions energy: -408.629 where: short stacking energy: -151.977 Base-Backbone interact. energy: -3.059 local terms energy: -204.213334 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -42.695 Dist. restrs. and SS energy: -129.600 (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: 49 Temperature: 0.900000 Total energy: -778.756707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.756707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.356707 (E_RNA) where: Base-Base interactions energy: -430.792 where: short stacking energy: -161.176 Base-Backbone interact. energy: -2.978 local terms energy: -213.586486 where: bonds (distance) C4'-P energy: -46.403 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -43.324 flat angles P-C4'-P energy: -35.185 tors. eta vs tors. theta energy: -46.010 Dist. restrs. and SS energy: -131.400 (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: 49 Temperature: 0.950000 Total energy: -776.131528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.131528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.931528 (E_RNA) where: Base-Base interactions energy: -428.654 where: short stacking energy: -165.536 Base-Backbone interact. energy: -3.026 local terms energy: -211.251366 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -42.697 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -32.308 tors. eta vs tors. theta energy: -46.889 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: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -779.563671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.563671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.363671 (E_RNA) where: Base-Base interactions energy: -428.487 where: short stacking energy: -168.756 Base-Backbone interact. energy: -2.988 local terms energy: -214.888540 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -43.204 flat angles P-C4'-P energy: -31.806 tors. eta vs tors. theta energy: -49.906 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: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -782.884043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.884043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.484043 (E_RNA) where: Base-Base interactions energy: -436.248 where: short stacking energy: -169.159 Base-Backbone interact. energy: -3.084 local terms energy: -212.151614 where: bonds (distance) C4'-P energy: -45.778 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -44.486 flat angles P-C4'-P energy: -33.297 tors. eta vs tors. theta energy: -48.101 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: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -769.375859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.375859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.975859 (E_RNA) where: Base-Base interactions energy: -426.539 where: short stacking energy: -161.769 Base-Backbone interact. energy: -3.064 local terms energy: -208.372431 where: bonds (distance) C4'-P energy: -46.130 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -39.000 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -46.573 Dist. restrs. and SS energy: -131.400 (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: 49 Temperature: 1.150000 Total energy: -760.287175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.287175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.887175 (E_RNA) where: Base-Base interactions energy: -428.459 where: short stacking energy: -161.048 Base-Backbone interact. energy: -3.697 local terms energy: -196.731349 where: bonds (distance) C4'-P energy: -46.283 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -37.340 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -42.668 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: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -761.098275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.098275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.498275 (E_RNA) where: Base-Base interactions energy: -417.507 where: short stacking energy: -163.313 Base-Backbone interact. energy: -2.885 local terms energy: -211.107045 where: bonds (distance) C4'-P energy: -43.571 bonds (distance) P-C4' energy: -42.508 flat angles C4'-P-C4' energy: -44.387 flat angles P-C4'-P energy: -35.630 tors. eta vs tors. theta energy: -45.010 Dist. restrs. and SS energy: -129.600 (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: 49 Temperature: 1.250000 Total energy: -761.384633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.384633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.984633 (E_RNA) where: Base-Base interactions energy: -415.945 where: short stacking energy: -160.765 Base-Backbone interact. energy: -3.462 local terms energy: -210.577291 where: bonds (distance) C4'-P energy: -46.784 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: -131.400 (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: 49 Temperature: 1.300000 Total energy: -761.184271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.184271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.784271 (E_RNA) where: Base-Base interactions energy: -419.916 where: short stacking energy: -156.166 Base-Backbone interact. energy: -3.106 local terms energy: -206.761538 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -43.184 flat angles C4'-P-C4' energy: -40.115 flat angles P-C4'-P energy: -30.130 tors. eta vs tors. theta energy: -47.766 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: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -754.251965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.251965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.851965 (E_RNA) where: Base-Base interactions energy: -419.133 where: short stacking energy: -159.946 Base-Backbone interact. energy: -2.899 local terms energy: -200.819492 where: bonds (distance) C4'-P energy: -42.660 bonds (distance) P-C4' energy: -41.700 flat angles C4'-P-C4' energy: -41.645 flat angles P-C4'-P energy: -31.451 tors. eta vs tors. theta energy: -43.363 Dist. restrs. and SS energy: -131.400 (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: 50 Temperature: 0.900000 Total energy: -782.391284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.391284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.191284 (E_RNA) where: Base-Base interactions energy: -433.086 where: short stacking energy: -169.118 Base-Backbone interact. energy: -2.951 local terms energy: -213.153403 where: bonds (distance) C4'-P energy: -46.574 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -46.712 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -46.498 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: 2, replica: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -780.765208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.765208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.565208 (E_RNA) where: Base-Base interactions energy: -430.127 where: short stacking energy: -167.428 Base-Backbone interact. energy: -3.044 local terms energy: -214.394199 where: bonds (distance) C4'-P energy: -45.729 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -32.363 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: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -772.473424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.473424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.073424 (E_RNA) where: Base-Base interactions energy: -429.403 where: short stacking energy: -162.211 Base-Backbone interact. energy: -2.980 local terms energy: -208.690376 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -44.070 flat angles C4'-P-C4' energy: -44.892 flat angles P-C4'-P energy: -34.889 tors. eta vs tors. theta energy: -45.392 Dist. restrs. and SS energy: -131.400 (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: 50 Temperature: 1.050000 Total energy: -773.661083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.661083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.661083 (E_RNA) where: Base-Base interactions energy: -437.312 where: short stacking energy: -169.899 Base-Backbone interact. energy: -3.462 local terms energy: -206.887811 where: bonds (distance) C4'-P energy: -43.750 bonds (distance) P-C4' energy: -42.245 flat angles C4'-P-C4' energy: -44.844 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -40.741 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -761.385989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.385989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.985989 (E_RNA) where: Base-Base interactions energy: -415.065 where: short stacking energy: -159.148 Base-Backbone interact. energy: -3.156 local terms energy: -211.765309 where: bonds (distance) C4'-P energy: -47.717 bonds (distance) P-C4' energy: -42.901 flat angles C4'-P-C4' energy: -42.130 flat angles P-C4'-P energy: -33.881 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: 6, replica: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -771.748296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.748296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.348296 (E_RNA) where: Base-Base interactions energy: -420.763 where: short stacking energy: -161.214 Base-Backbone interact. energy: -3.067 local terms energy: -216.518765 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -45.211 flat angles P-C4'-P energy: -33.615 tors. eta vs tors. theta energy: -47.111 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: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -766.776683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.776683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.976683 (E_RNA) where: Base-Base interactions energy: -428.984 where: short stacking energy: -161.600 Base-Backbone interact. energy: -3.454 local terms energy: -206.538395 where: bonds (distance) C4'-P energy: -45.484 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -44.291 flat angles P-C4'-P energy: -30.319 tors. eta vs tors. theta energy: -42.381 Dist. restrs. and SS energy: -127.800 (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: 50 Temperature: 1.250000 Total energy: -753.905389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.905389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.505389 (E_RNA) where: Base-Base interactions energy: -409.818 where: short stacking energy: -151.522 Base-Backbone interact. energy: -3.609 local terms energy: -209.077845 where: bonds (distance) C4'-P energy: -42.102 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -41.345 flat angles P-C4'-P energy: -34.901 tors. eta vs tors. theta energy: -45.790 Dist. restrs. and SS energy: -131.400 (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: 50 Temperature: 1.300000 Total energy: -744.882096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.882096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.682096 (E_RNA) where: Base-Base interactions energy: -401.034 where: short stacking energy: -153.670 Base-Backbone interact. energy: -3.149 local terms energy: -207.498831 where: bonds (distance) C4'-P energy: -45.261 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -44.374 flat angles P-C4'-P energy: -32.917 tors. eta vs tors. theta energy: -44.564 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: 10, replica: 2 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -738.965994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.965994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.365994 (E_RNA) where: Base-Base interactions energy: -401.273 where: short stacking energy: -145.759 Base-Backbone interact. energy: -1.546 local terms energy: -206.546661 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -43.520 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -43.619 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: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -780.743592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.743592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.343592 (E_RNA) where: Base-Base interactions energy: -434.380 where: short stacking energy: -167.259 Base-Backbone interact. energy: -3.540 local terms energy: -211.423321 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -43.007 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -45.436 Dist. restrs. and SS energy: -131.400 (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: 51 Temperature: 0.950000 Total energy: -778.632760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.632760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.232760 (E_RNA) where: Base-Base interactions energy: -435.257 where: short stacking energy: -170.599 Base-Backbone interact. energy: -2.961 local terms energy: -209.014422 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -41.629 flat angles P-C4'-P energy: -33.393 tors. eta vs tors. theta energy: -45.110 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: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -778.438670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.438670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.238670 (E_RNA) where: Base-Base interactions energy: -432.342 where: short stacking energy: -162.729 Base-Backbone interact. energy: -2.823 local terms energy: -210.074030 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -42.994 flat angles P-C4'-P energy: -34.022 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: 51 Temperature: 1.050000 Total energy: -771.922961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.922961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.322961 (E_RNA) where: Base-Base interactions energy: -424.019 where: short stacking energy: -162.806 Base-Backbone interact. energy: -2.966 local terms energy: -215.337822 where: bonds (distance) C4'-P energy: -46.652 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -44.075 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -46.005 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: 5, replica: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -776.959309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.959309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.759309 (E_RNA) where: Base-Base interactions energy: -429.386 where: short stacking energy: -162.353 Base-Backbone interact. energy: -2.997 local terms energy: -211.376310 where: bonds (distance) C4'-P energy: -45.154 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -44.966 flat angles P-C4'-P energy: -31.317 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: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -779.682281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.682281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.282281 (E_RNA) where: Base-Base interactions energy: -429.929 where: short stacking energy: -168.167 Base-Backbone interact. energy: -2.064 local terms energy: -216.289375 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -35.140 tors. eta vs tors. theta energy: -49.000 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: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -768.188791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.188791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.588791 (E_RNA) where: Base-Base interactions energy: -419.018 where: short stacking energy: -163.949 Base-Backbone interact. energy: -2.961 local terms energy: -216.609501 where: bonds (distance) C4'-P energy: -47.964 bonds (distance) P-C4' energy: -40.789 flat angles C4'-P-C4' energy: -45.596 flat angles P-C4'-P energy: -34.833 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: -129.600 (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: 51 Temperature: 1.250000 Total energy: -757.052794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.052794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.852794 (E_RNA) where: Base-Base interactions energy: -413.268 where: short stacking energy: -157.934 Base-Backbone interact. energy: -3.450 local terms energy: -207.134697 where: bonds (distance) C4'-P energy: -47.351 bonds (distance) P-C4' energy: -42.194 flat angles C4'-P-C4' energy: -41.691 flat angles P-C4'-P energy: -32.917 tors. eta vs tors. theta energy: -42.981 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: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -748.125063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.125063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.725063 (E_RNA) where: Base-Base interactions energy: -409.950 where: short stacking energy: -159.724 Base-Backbone interact. energy: -2.943 local terms energy: -203.832410 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -41.044 flat angles C4'-P-C4' energy: -44.813 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -46.434 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: 10, replica: 2 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -754.876089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.876089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.676089 (E_RNA) where: Base-Base interactions energy: -420.072 where: short stacking energy: -161.890 Base-Backbone interact. energy: -3.071 local terms energy: -198.532976 where: bonds (distance) C4'-P energy: -40.123 bonds (distance) P-C4' energy: -40.563 flat angles C4'-P-C4' energy: -43.395 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -44.802 Dist. restrs. and SS energy: -133.200 (S_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: 52 Temperature: 0.900000 Total energy: -783.343974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.343974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.143974 (E_RNA) where: Base-Base interactions energy: -437.798 where: short stacking energy: -162.859 Base-Backbone interact. energy: -2.662 local terms energy: -209.683699 where: bonds (distance) C4'-P energy: -47.475 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -44.796 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -47.325 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: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -783.507752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.507752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.307752 (E_RNA) where: Base-Base interactions energy: -433.708 where: short stacking energy: -171.595 Base-Backbone interact. energy: -3.079 local terms energy: -213.520580 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -42.887 flat angles C4'-P-C4' energy: -45.094 flat angles P-C4'-P energy: -31.382 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: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -778.128938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.128938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.728938 (E_RNA) where: Base-Base interactions energy: -427.076 where: short stacking energy: -164.612 Base-Backbone interact. energy: -2.985 local terms energy: -216.667753 where: bonds (distance) C4'-P energy: -47.690 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -45.089 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -47.013 Dist. restrs. and SS energy: -131.400 (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: 52 Temperature: 1.050000 Total energy: -772.447688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.447688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.447688 (E_RNA) where: Base-Base interactions energy: -428.838 where: short stacking energy: -163.794 Base-Backbone interact. energy: -3.164 local terms energy: -214.445607 where: bonds (distance) C4'-P energy: -47.106 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -45.485 flat angles P-C4'-P energy: -35.799 tors. eta vs tors. theta energy: -44.544 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -781.897932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.897932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.497932 (E_RNA) where: Base-Base interactions energy: -437.039 where: short stacking energy: -168.397 Base-Backbone interact. energy: -3.180 local terms energy: -210.278980 where: bonds (distance) C4'-P energy: -44.181 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -42.103 flat angles P-C4'-P energy: -32.739 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: -131.400 (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: 52 Temperature: 1.150000 Total energy: -768.842531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.842531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.442531 (E_RNA) where: Base-Base interactions energy: -422.117 where: short stacking energy: -156.153 Base-Backbone interact. energy: -3.765 local terms energy: -211.560726 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -44.215 flat angles P-C4'-P energy: -33.651 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: 7, replica: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -766.512499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.512499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.912499 (E_RNA) where: Base-Base interactions energy: -423.934 where: short stacking energy: -162.112 Base-Backbone interact. energy: -3.033 local terms energy: -209.944846 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -42.536 flat angles C4'-P-C4' energy: -43.623 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: -129.600 (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: 52 Temperature: 1.250000 Total energy: -758.987344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.987344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.187344 (E_RNA) where: Base-Base interactions energy: -415.424 where: short stacking energy: -162.033 Base-Backbone interact. energy: -2.863 local terms energy: -212.900189 where: bonds (distance) C4'-P energy: -45.098 bonds (distance) P-C4' energy: -45.209 flat angles C4'-P-C4' energy: -43.206 flat angles P-C4'-P energy: -33.815 tors. eta vs tors. theta energy: -45.571 Dist. restrs. and SS energy: -127.800 (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: 52 Temperature: 1.300000 Total energy: -752.046346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.046346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.646346 (E_RNA) where: Base-Base interactions energy: -419.579 where: short stacking energy: -158.390 Base-Backbone interact. energy: -3.040 local terms energy: -198.027847 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -40.015 flat angles C4'-P-C4' energy: -38.920 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: -44.867 Dist. restrs. and SS energy: -131.400 (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: 52 Temperature: 1.350000 Total energy: -738.384409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.384409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.384409 (E_RNA) where: Base-Base interactions energy: -404.392 where: short stacking energy: -152.993 Base-Backbone interact. energy: -3.079 local terms energy: -204.913303 where: bonds (distance) C4'-P energy: -42.918 bonds (distance) P-C4' energy: -41.668 flat angles C4'-P-C4' energy: -42.447 flat angles P-C4'-P energy: -32.535 tors. eta vs tors. theta energy: -45.346 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -782.116966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.116966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.716966 (E_RNA) where: Base-Base interactions energy: -434.833 where: short stacking energy: -172.741 Base-Backbone interact. energy: -3.224 local terms energy: -212.660325 where: bonds (distance) C4'-P energy: -47.467 bonds (distance) P-C4' energy: -42.350 flat angles C4'-P-C4' energy: -41.969 flat angles P-C4'-P energy: -34.414 tors. eta vs tors. theta energy: -46.461 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: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -784.488797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.488797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.088797 (E_RNA) where: Base-Base interactions energy: -437.219 where: short stacking energy: -165.492 Base-Backbone interact. energy: -2.881 local terms energy: -212.989140 where: bonds (distance) C4'-P energy: -44.846 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -32.706 tors. eta vs tors. theta energy: -46.702 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: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -773.133436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.133436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.933436 (E_RNA) where: Base-Base interactions energy: -422.145 where: short stacking energy: -165.956 Base-Backbone interact. energy: -2.840 local terms energy: -214.948029 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -33.695 tors. eta vs tors. theta energy: -48.349 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: 4, replica: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -779.294491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.294491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.894491 (E_RNA) where: Base-Base interactions energy: -434.825 where: short stacking energy: -167.345 Base-Backbone interact. energy: -3.047 local terms energy: -210.022396 where: bonds (distance) C4'-P energy: -43.927 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -38.653 flat angles P-C4'-P energy: -32.961 tors. eta vs tors. theta energy: -49.241 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: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -768.471002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.471002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.671002 (E_RNA) where: Base-Base interactions energy: -427.249 where: short stacking energy: -157.431 Base-Backbone interact. energy: -2.497 local terms energy: -210.924913 where: bonds (distance) C4'-P energy: -44.972 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -45.285 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -45.443 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: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -761.845621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.845621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.245621 (E_RNA) where: Base-Base interactions energy: -424.750 where: short stacking energy: -166.565 Base-Backbone interact. energy: -3.043 local terms energy: -204.452314 where: bonds (distance) C4'-P energy: -40.574 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: -129.600 (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: 53 Temperature: 1.200000 Total energy: -768.209790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.209790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.809790 (E_RNA) where: Base-Base interactions energy: -427.935 where: short stacking energy: -165.465 Base-Backbone interact. energy: -2.710 local terms energy: -206.165594 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -40.614 flat angles P-C4'-P energy: -34.298 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: -131.400 (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: 53 Temperature: 1.250000 Total energy: -756.380805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.380805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.180805 (E_RNA) where: Base-Base interactions energy: -413.491 where: short stacking energy: -156.146 Base-Backbone interact. energy: -4.755 local terms energy: -204.934336 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -38.689 flat angles P-C4'-P energy: -32.277 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: 9, replica: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -747.688981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.688981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.088981 (E_RNA) where: Base-Base interactions energy: -410.928 where: short stacking energy: -163.006 Base-Backbone interact. energy: -3.056 local terms energy: -204.104468 where: bonds (distance) C4'-P energy: -44.507 bonds (distance) P-C4' energy: -39.261 flat angles C4'-P-C4' energy: -42.466 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -46.607 Dist. restrs. and SS energy: -129.600 (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: 53 Temperature: 1.350000 Total energy: -743.719258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.719258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.519258 (E_RNA) where: Base-Base interactions energy: -400.498 where: short stacking energy: -160.899 Base-Backbone interact. energy: -2.928 local terms energy: -207.093837 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -41.760 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -43.304 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: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -788.778979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.778979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.578979 (E_RNA) where: Base-Base interactions energy: -435.894 where: short stacking energy: -169.498 Base-Backbone interact. energy: -3.506 local terms energy: -216.178458 where: bonds (distance) C4'-P energy: -44.726 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -46.010 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: -49.154 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: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -783.217240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.217240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.017240 (E_RNA) where: Base-Base interactions energy: -435.022 where: short stacking energy: -170.841 Base-Backbone interact. energy: -2.479 local terms energy: -212.516280 where: bonds (distance) C4'-P energy: -44.200 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -43.536 flat angles P-C4'-P energy: -35.336 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: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -768.843283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.843283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.443283 (E_RNA) where: Base-Base interactions energy: -425.807 where: short stacking energy: -165.783 Base-Backbone interact. energy: -2.368 local terms energy: -209.268273 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -40.390 flat angles C4'-P-C4' energy: -43.578 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -47.583 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: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -774.622273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.622273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.422273 (E_RNA) where: Base-Base interactions energy: -423.505 where: short stacking energy: -163.273 Base-Backbone interact. energy: -2.399 local terms energy: -215.518244 where: bonds (distance) C4'-P energy: -44.805 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -43.391 flat angles P-C4'-P energy: -34.425 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: 54 Temperature: 1.100000 Total energy: -770.727210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.727210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.327210 (E_RNA) where: Base-Base interactions energy: -430.726 where: short stacking energy: -163.734 Base-Backbone interact. energy: -2.990 local terms energy: -205.610964 where: bonds (distance) C4'-P energy: -41.149 bonds (distance) P-C4' energy: -45.427 flat angles C4'-P-C4' energy: -44.121 flat angles P-C4'-P energy: -29.789 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: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -766.798260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.798260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.598260 (E_RNA) where: Base-Base interactions energy: -420.952 where: short stacking energy: -163.499 Base-Backbone interact. energy: -2.945 local terms energy: -209.700766 where: bonds (distance) C4'-P energy: -44.221 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -43.587 flat angles P-C4'-P energy: -31.708 tors. eta vs tors. theta energy: -45.793 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: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -764.484738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.484738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.084738 (E_RNA) where: Base-Base interactions energy: -424.263 where: short stacking energy: -159.597 Base-Backbone interact. energy: -2.957 local terms energy: -205.864505 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -42.011 flat angles P-C4'-P energy: -29.851 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: -131.400 (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: 54 Temperature: 1.250000 Total energy: -769.777988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.777988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.377988 (E_RNA) where: Base-Base interactions energy: -426.974 where: short stacking energy: -161.466 Base-Backbone interact. energy: -3.056 local terms energy: -208.348132 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -38.910 flat angles P-C4'-P energy: -34.512 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: -131.400 (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: 54 Temperature: 1.300000 Total energy: -747.100552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.100552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.300552 (E_RNA) where: Base-Base interactions energy: -411.963 where: short stacking energy: -158.634 Base-Backbone interact. energy: -3.043 local terms energy: -204.294767 where: bonds (distance) C4'-P energy: -44.967 bonds (distance) P-C4' energy: -39.833 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -29.774 tors. eta vs tors. theta energy: -46.921 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: 10, replica: 2 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -740.243296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.243296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.443296 (E_RNA) where: Base-Base interactions energy: -397.253 where: short stacking energy: -152.692 Base-Backbone interact. energy: -3.054 local terms energy: -212.136536 where: bonds (distance) C4'-P energy: -46.900 bonds (distance) P-C4' energy: -44.099 flat angles C4'-P-C4' energy: -44.888 flat angles P-C4'-P energy: -32.771 tors. eta vs tors. theta energy: -43.479 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: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -775.680136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.680136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.680136 (E_RNA) where: Base-Base interactions energy: -432.528 where: short stacking energy: -166.309 Base-Backbone interact. energy: -2.963 local terms energy: -214.188846 where: bonds (distance) C4'-P energy: -42.569 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -46.072 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -778.351406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.351406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.951406 (E_RNA) where: Base-Base interactions energy: -425.769 where: short stacking energy: -165.715 Base-Backbone interact. energy: -4.543 local terms energy: -216.640104 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -41.617 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -35.602 tors. eta vs tors. theta energy: -52.554 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: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -775.899935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.899935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.499935 (E_RNA) where: Base-Base interactions energy: -429.096 where: short stacking energy: -163.438 Base-Backbone interact. energy: -3.091 local terms energy: -212.313899 where: bonds (distance) C4'-P energy: -48.286 bonds (distance) P-C4' energy: -40.368 flat angles C4'-P-C4' energy: -44.360 flat angles P-C4'-P energy: -34.510 tors. eta vs tors. theta energy: -44.790 Dist. restrs. and SS energy: -131.400 (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: 55 Temperature: 1.050000 Total energy: -770.918704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.918704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.518704 (E_RNA) where: Base-Base interactions energy: -429.809 where: short stacking energy: -165.072 Base-Backbone interact. energy: -2.993 local terms energy: -206.716150 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -39.914 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -46.135 Dist. restrs. and SS energy: -131.400 (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: 55 Temperature: 1.100000 Total energy: -772.595238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.595238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.395238 (E_RNA) where: Base-Base interactions energy: -428.173 where: short stacking energy: -163.406 Base-Backbone interact. energy: -3.042 local terms energy: -208.179436 where: bonds (distance) C4'-P energy: -42.714 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -42.801 flat angles P-C4'-P energy: -35.590 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: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -771.410427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.410427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.010427 (E_RNA) where: Base-Base interactions energy: -423.619 where: short stacking energy: -163.002 Base-Backbone interact. energy: -3.001 local terms energy: -213.389606 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -42.393 flat angles C4'-P-C4' energy: -42.895 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -46.566 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: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -759.443922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.443922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.043922 (E_RNA) where: Base-Base interactions energy: -419.758 where: short stacking energy: -160.429 Base-Backbone interact. energy: -3.032 local terms energy: -205.253607 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -41.710 flat angles C4'-P-C4' energy: -41.941 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -45.133 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: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -735.876780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.876780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.276780 (E_RNA) where: Base-Base interactions energy: -401.126 where: short stacking energy: -148.602 Base-Backbone interact. energy: -1.502 local terms energy: -203.649466 where: bonds (distance) C4'-P energy: -44.627 bonds (distance) P-C4' energy: -42.798 flat angles C4'-P-C4' energy: -42.374 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -40.953 Dist. restrs. and SS energy: -129.600 (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: 55 Temperature: 1.300000 Total energy: -754.368786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.368786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.768786 (E_RNA) where: Base-Base interactions energy: -417.390 where: short stacking energy: -162.276 Base-Backbone interact. energy: -3.044 local terms energy: -204.335063 where: bonds (distance) C4'-P energy: -45.642 bonds (distance) P-C4' energy: -41.674 flat angles C4'-P-C4' energy: -42.275 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: -129.600 (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: 55 Temperature: 1.350000 Total energy: -745.123668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.123668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.323668 (E_RNA) where: Base-Base interactions energy: -410.079 where: short stacking energy: -163.135 Base-Backbone interact. energy: -2.970 local terms energy: -204.274389 where: bonds (distance) C4'-P energy: -43.952 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -37.702 flat angles P-C4'-P energy: -33.962 tors. eta vs tors. theta energy: -44.244 Dist. restrs. and SS energy: -127.800 (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: 56 Temperature: 0.900000 Total energy: -787.212621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.212621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.812621 (E_RNA) where: Base-Base interactions energy: -440.089 where: short stacking energy: -170.229 Base-Backbone interact. energy: -2.976 local terms energy: -212.747735 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -43.093 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -49.756 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: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -775.013677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.013677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.413677 (E_RNA) where: Base-Base interactions energy: -427.076 where: short stacking energy: -163.497 Base-Backbone interact. energy: -3.099 local terms energy: -215.238717 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -41.742 flat angles C4'-P-C4' energy: -44.627 flat angles P-C4'-P energy: -34.061 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: -129.600 (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: 56 Temperature: 1.000000 Total energy: -771.175755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.175755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.975755 (E_RNA) where: Base-Base interactions energy: -423.059 where: short stacking energy: -160.331 Base-Backbone interact. energy: -3.124 local terms energy: -211.793390 where: bonds (distance) C4'-P energy: -47.728 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -42.779 flat angles P-C4'-P energy: -35.971 tors. eta vs tors. theta energy: -46.819 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: 4, replica: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -767.407495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.407495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.207495 (E_RNA) where: Base-Base interactions energy: -425.777 where: short stacking energy: -168.101 Base-Backbone interact. energy: -3.139 local terms energy: -214.291377 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -41.194 flat angles C4'-P-C4' energy: -46.358 flat angles P-C4'-P energy: -34.773 tors. eta vs tors. theta energy: -45.875 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -774.457534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.457534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.057534 (E_RNA) where: Base-Base interactions energy: -428.955 where: short stacking energy: -166.433 Base-Backbone interact. energy: -3.050 local terms energy: -211.053125 where: bonds (distance) C4'-P energy: -48.204 bonds (distance) P-C4' energy: -39.956 flat angles C4'-P-C4' energy: -43.433 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -48.042 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: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -771.858308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.858308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.458308 (E_RNA) where: Base-Base interactions energy: -434.448 where: short stacking energy: -171.360 Base-Backbone interact. energy: -3.052 local terms energy: -202.958745 where: bonds (distance) C4'-P energy: -42.027 bonds (distance) P-C4' energy: -39.103 flat angles C4'-P-C4' energy: -45.010 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -46.618 Dist. restrs. and SS energy: -131.400 (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: 56 Temperature: 1.200000 Total energy: -759.235785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.235785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.435785 (E_RNA) where: Base-Base interactions energy: -419.595 where: short stacking energy: -164.780 Base-Backbone interact. energy: -3.124 local terms energy: -208.716128 where: bonds (distance) C4'-P energy: -41.208 bonds (distance) P-C4' energy: -40.453 flat angles C4'-P-C4' energy: -43.028 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -49.905 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: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -745.146362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.146362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.946362 (E_RNA) where: Base-Base interactions energy: -406.951 where: short stacking energy: -147.449 Base-Backbone interact. energy: -3.137 local terms energy: -201.858322 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -43.664 flat angles P-C4'-P energy: -33.571 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -758.840590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.840590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.240590 (E_RNA) where: Base-Base interactions energy: -413.875 where: short stacking energy: -159.328 Base-Backbone interact. energy: -2.989 local terms energy: -212.376089 where: bonds (distance) C4'-P energy: -47.293 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -43.677 flat angles P-C4'-P energy: -32.525 tors. eta vs tors. theta energy: -46.642 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: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -742.627264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.627264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.227264 (E_RNA) where: Base-Base interactions energy: -401.505 where: short stacking energy: -144.144 Base-Backbone interact. energy: -3.212 local terms energy: -206.510601 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -43.317 flat angles P-C4'-P energy: -31.845 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: -131.400 (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: 57 Temperature: 0.900000 Total energy: -775.355327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.355327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.755327 (E_RNA) where: Base-Base interactions energy: -432.194 where: short stacking energy: -166.125 Base-Backbone interact. energy: -2.316 local terms energy: -211.244938 where: bonds (distance) C4'-P energy: -43.904 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -43.234 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: -129.600 (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: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -780.463495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.463495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.063495 (E_RNA) where: Base-Base interactions energy: -427.500 where: short stacking energy: -163.708 Base-Backbone interact. energy: -3.570 local terms energy: -217.993297 where: bonds (distance) C4'-P energy: -46.996 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -43.782 flat angles P-C4'-P energy: -35.847 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: -131.400 (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: 57 Temperature: 1.000000 Total energy: -770.948083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.948083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.348083 (E_RNA) where: Base-Base interactions energy: -425.950 where: short stacking energy: -161.193 Base-Backbone interact. energy: -3.098 local terms energy: -212.299695 where: bonds (distance) C4'-P energy: -46.300 bonds (distance) P-C4' energy: -43.937 flat angles C4'-P-C4' energy: -43.422 flat angles P-C4'-P energy: -32.885 tors. eta vs tors. theta energy: -45.756 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: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -771.492086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.492086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.892086 (E_RNA) where: Base-Base interactions energy: -425.555 where: short stacking energy: -167.619 Base-Backbone interact. energy: -3.189 local terms energy: -213.148483 where: bonds (distance) C4'-P energy: -47.393 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -42.269 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: -129.600 (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: 57 Temperature: 1.100000 Total energy: -764.299100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.299100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.299100 (E_RNA) where: Base-Base interactions energy: -429.087 where: short stacking energy: -160.567 Base-Backbone interact. energy: 1.694 local terms energy: -210.906160 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -40.703 flat angles P-C4'-P energy: -35.143 tors. eta vs tors. theta energy: -45.770 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -760.050157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.050157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.650157 (E_RNA) where: Base-Base interactions energy: -414.963 where: short stacking energy: -156.198 Base-Backbone interact. energy: -2.978 local terms energy: -210.709555 where: bonds (distance) C4'-P energy: -45.957 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -41.633 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -46.968 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: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -764.313840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.313840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.113840 (E_RNA) where: Base-Base interactions energy: -422.189 where: short stacking energy: -162.782 Base-Backbone interact. energy: -3.123 local terms energy: -205.801688 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -39.204 flat angles C4'-P-C4' energy: -43.235 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -45.488 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: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -753.450951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.450951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.250951 (E_RNA) where: Base-Base interactions energy: -411.816 where: short stacking energy: -155.496 Base-Backbone interact. energy: -3.190 local terms energy: -205.244753 where: bonds (distance) C4'-P energy: -44.039 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -44.689 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -44.175 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: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -753.166787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.166787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.966787 (E_RNA) where: Base-Base interactions energy: -413.370 where: short stacking energy: -162.988 Base-Backbone interact. energy: -0.503 local terms energy: -206.094428 where: bonds (distance) C4'-P energy: -45.286 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -43.883 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -45.631 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -747.677523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.677523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.077523 (E_RNA) where: Base-Base interactions energy: -403.573 where: short stacking energy: -154.773 Base-Backbone interact. energy: -0.506 local terms energy: -213.998998 where: bonds (distance) C4'-P energy: -47.299 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -45.377 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -46.672 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: 1, replica: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -783.611074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.611074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.211074 (E_RNA) where: Base-Base interactions energy: -431.820 where: short stacking energy: -166.076 Base-Backbone interact. energy: -4.334 local terms energy: -216.056230 where: bonds (distance) C4'-P energy: -47.857 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -41.120 flat angles P-C4'-P energy: -34.496 tors. eta vs tors. theta energy: -49.629 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: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -774.923952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.923952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.523952 (E_RNA) where: Base-Base interactions energy: -428.361 where: short stacking energy: -160.967 Base-Backbone interact. energy: -2.495 local terms energy: -212.668497 where: bonds (distance) C4'-P energy: -47.488 bonds (distance) P-C4' energy: -41.366 flat angles C4'-P-C4' energy: -43.794 flat angles P-C4'-P energy: -34.293 tors. eta vs tors. theta energy: -45.728 Dist. restrs. and SS energy: -131.400 (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: 58 Temperature: 1.000000 Total energy: -775.512462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.512462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.112462 (E_RNA) where: Base-Base interactions energy: -427.272 where: short stacking energy: -160.277 Base-Backbone interact. energy: -3.000 local terms energy: -213.840606 where: bonds (distance) C4'-P energy: -45.332 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -43.510 flat angles P-C4'-P energy: -34.543 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: -131.400 (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: 58 Temperature: 1.050000 Total energy: -765.433884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.433884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.433884 (E_RNA) where: Base-Base interactions energy: -430.002 where: short stacking energy: -158.779 Base-Backbone interact. energy: -2.914 local terms energy: -206.518472 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -30.302 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -762.816084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.816084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.016084 (E_RNA) where: Base-Base interactions energy: -419.402 where: short stacking energy: -163.083 Base-Backbone interact. energy: -2.967 local terms energy: -212.647008 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -44.048 flat angles C4'-P-C4' energy: -41.857 flat angles P-C4'-P energy: -35.015 tors. eta vs tors. theta energy: -47.216 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: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -768.417319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.417319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.017319 (E_RNA) where: Base-Base interactions energy: -425.060 where: short stacking energy: -166.678 Base-Backbone interact. energy: -3.165 local terms energy: -208.792287 where: bonds (distance) C4'-P energy: -40.284 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -41.869 flat angles P-C4'-P energy: -34.204 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: -131.400 (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: 58 Temperature: 1.200000 Total energy: -754.711418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.711418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.511418 (E_RNA) where: Base-Base interactions energy: -413.966 where: short stacking energy: -153.160 Base-Backbone interact. energy: -3.019 local terms energy: -204.526804 where: bonds (distance) C4'-P energy: -42.050 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -29.502 tors. eta vs tors. theta energy: -46.554 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: 8, replica: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -751.594804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.594804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.594804 (E_RNA) where: Base-Base interactions energy: -411.717 where: short stacking energy: -166.103 Base-Backbone interact. energy: -2.923 local terms energy: -210.955709 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -41.903 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -755.620270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.620270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.420270 (E_RNA) where: Base-Base interactions energy: -418.431 where: short stacking energy: -167.414 Base-Backbone interact. energy: 1.436 local terms energy: -205.424983 where: bonds (distance) C4'-P energy: -45.125 bonds (distance) P-C4' energy: -42.782 flat angles C4'-P-C4' energy: -40.672 flat angles P-C4'-P energy: -30.909 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: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -742.648197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.648197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.648197 (E_RNA) where: Base-Base interactions energy: -407.038 where: short stacking energy: -162.563 Base-Backbone interact. energy: -3.058 local terms energy: -206.551524 where: bonds (distance) C4'-P energy: -46.771 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -42.242 flat angles P-C4'-P energy: -35.198 tors. eta vs tors. theta energy: -38.925 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -785.528826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.528826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.128826 (E_RNA) where: Base-Base interactions energy: -436.982 where: short stacking energy: -170.911 Base-Backbone interact. energy: -2.976 local terms energy: -214.171017 where: bonds (distance) C4'-P energy: -43.775 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -44.599 flat angles P-C4'-P energy: -34.834 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: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -786.428007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.428007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.028007 (E_RNA) where: Base-Base interactions energy: -443.143 where: short stacking energy: -169.888 Base-Backbone interact. energy: -3.014 local terms energy: -208.870908 where: bonds (distance) C4'-P energy: -44.766 bonds (distance) P-C4' energy: -39.274 flat angles C4'-P-C4' energy: -44.574 flat angles P-C4'-P energy: -30.748 tors. eta vs tors. theta energy: -49.509 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: 3, replica: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -783.842871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.842871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.442871 (E_RNA) where: Base-Base interactions energy: -437.417 where: short stacking energy: -167.655 Base-Backbone interact. energy: -2.840 local terms energy: -212.185803 where: bonds (distance) C4'-P energy: -43.377 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: -131.400 (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: 59 Temperature: 1.050000 Total energy: -773.697149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.697149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.497149 (E_RNA) where: Base-Base interactions energy: -423.785 where: short stacking energy: -160.717 Base-Backbone interact. energy: -4.391 local terms energy: -212.322054 where: bonds (distance) C4'-P energy: -42.993 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -43.298 flat angles P-C4'-P energy: -32.577 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: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -760.741784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.741784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.141784 (E_RNA) where: Base-Base interactions energy: -418.706 where: short stacking energy: -165.984 Base-Backbone interact. energy: -1.357 local terms energy: -211.079349 where: bonds (distance) C4'-P energy: -48.498 bonds (distance) P-C4' energy: -41.573 flat angles C4'-P-C4' energy: -44.748 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -46.011 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: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -761.741934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.741934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.541934 (E_RNA) where: Base-Base interactions energy: -413.070 where: short stacking energy: -161.307 Base-Backbone interact. energy: -2.945 local terms energy: -212.527797 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -43.392 flat angles P-C4'-P energy: -34.657 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: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -768.009944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.009944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.409944 (E_RNA) where: Base-Base interactions energy: -428.750 where: short stacking energy: -163.264 Base-Backbone interact. energy: -2.875 local terms energy: -206.784439 where: bonds (distance) C4'-P energy: -44.761 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -41.204 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -46.661 Dist. restrs. and SS energy: -129.600 (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: 59 Temperature: 1.250000 Total energy: -771.844986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.844986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.444986 (E_RNA) where: Base-Base interactions energy: -434.147 where: short stacking energy: -168.342 Base-Backbone interact. energy: -3.068 local terms energy: -203.229400 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -43.668 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -45.205 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: 9, replica: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -751.039167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.039167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.839167 (E_RNA) where: Base-Base interactions energy: -408.879 where: short stacking energy: -157.866 Base-Backbone interact. energy: -2.876 local terms energy: -206.083969 where: bonds (distance) C4'-P energy: -42.342 bonds (distance) P-C4' energy: -42.291 flat angles C4'-P-C4' energy: -41.869 flat angles P-C4'-P energy: -34.452 tors. eta vs tors. theta energy: -45.130 Dist. restrs. and SS energy: -133.200 (S_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: 59 Temperature: 1.350000 Total energy: -733.703513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.703513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.103513 (E_RNA) where: Base-Base interactions energy: -395.499 where: short stacking energy: -151.062 Base-Backbone interact. energy: -2.907 local terms energy: -205.698396 where: bonds (distance) C4'-P energy: -46.027 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -42.254 flat angles P-C4'-P energy: -33.086 tors. eta vs tors. theta energy: -40.952 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: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -785.915513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.915513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.515513 (E_RNA) where: Base-Base interactions energy: -435.298 where: short stacking energy: -169.482 Base-Backbone interact. energy: -4.626 local terms energy: -214.591570 where: bonds (distance) C4'-P energy: -44.627 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -41.268 flat angles P-C4'-P energy: -36.146 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: -131.400 (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: 60 Temperature: 0.950000 Total energy: -784.983541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.983541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.383541 (E_RNA) where: Base-Base interactions energy: -435.596 where: short stacking energy: -170.417 Base-Backbone interact. energy: -3.051 local terms energy: -216.736359 where: bonds (distance) C4'-P energy: -48.117 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -47.456 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: 3, replica: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -784.532607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.532607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.332607 (E_RNA) where: Base-Base interactions energy: -434.447 where: short stacking energy: -169.596 Base-Backbone interact. energy: -2.928 local terms energy: -213.958278 where: bonds (distance) C4'-P energy: -44.297 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -42.597 flat angles P-C4'-P energy: -33.092 tors. eta vs tors. theta energy: -49.183 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: 4, replica: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -777.462515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.462515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.862515 (E_RNA) where: Base-Base interactions energy: -429.206 where: short stacking energy: -162.312 Base-Backbone interact. energy: -3.032 local terms energy: -215.624194 where: bonds (distance) C4'-P energy: -48.465 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -43.207 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -43.836 Dist. restrs. and SS energy: -129.600 (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: 60 Temperature: 1.100000 Total energy: -768.886156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.886156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.886156 (E_RNA) where: Base-Base interactions energy: -427.739 where: short stacking energy: -166.889 Base-Backbone interact. energy: -3.151 local terms energy: -211.996214 where: bonds (distance) C4'-P energy: -46.253 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -40.695 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -767.479198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.479198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.879198 (E_RNA) where: Base-Base interactions energy: -421.988 where: short stacking energy: -164.437 Base-Backbone interact. energy: -1.633 local terms energy: -214.257620 where: bonds (distance) C4'-P energy: -47.824 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -44.400 flat angles P-C4'-P energy: -32.429 tors. eta vs tors. theta energy: -45.224 Dist. restrs. and SS energy: -129.600 (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: 60 Temperature: 1.200000 Total energy: -758.757762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.757762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.157762 (E_RNA) where: Base-Base interactions energy: -418.182 where: short stacking energy: -162.608 Base-Backbone interact. energy: -3.114 local terms energy: -207.861461 where: bonds (distance) C4'-P energy: -47.111 bonds (distance) P-C4' energy: -40.210 flat angles C4'-P-C4' energy: -41.272 flat angles P-C4'-P energy: -35.370 tors. eta vs tors. theta energy: -43.898 Dist. restrs. and SS energy: -129.600 (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: 60 Temperature: 1.250000 Total energy: -763.154338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.154338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.954338 (E_RNA) where: Base-Base interactions energy: -423.483 where: short stacking energy: -158.181 Base-Backbone interact. energy: -3.049 local terms energy: -203.422085 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -41.865 flat angles P-C4'-P energy: -28.513 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: 9, replica: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -752.872196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.872196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.272196 (E_RNA) where: Base-Base interactions energy: -409.894 where: short stacking energy: -158.593 Base-Backbone interact. energy: -3.030 local terms energy: -210.348866 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -40.836 flat angles C4'-P-C4' energy: -45.481 flat angles P-C4'-P energy: -35.776 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: -129.600 (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: 60 Temperature: 1.350000 Total energy: -753.886371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.886371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.686371 (E_RNA) where: Base-Base interactions energy: -410.039 where: short stacking energy: -150.668 Base-Backbone interact. energy: -3.039 local terms energy: -207.608348 where: bonds (distance) C4'-P energy: -43.568 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -44.484 flat angles P-C4'-P energy: -32.491 tors. eta vs tors. theta energy: -43.260 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: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -789.330436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.330436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.130436 (E_RNA) where: Base-Base interactions energy: -438.855 where: short stacking energy: -172.446 Base-Backbone interact. energy: -3.235 local terms energy: -214.040323 where: bonds (distance) C4'-P energy: -47.433 bonds (distance) P-C4' energy: -41.805 flat angles C4'-P-C4' energy: -42.317 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -50.028 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: 2, replica: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -784.805743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.805743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.405743 (E_RNA) where: Base-Base interactions energy: -434.495 where: short stacking energy: -169.582 Base-Backbone interact. energy: -3.561 local terms energy: -215.349771 where: bonds (distance) C4'-P energy: -42.491 bonds (distance) P-C4' energy: -43.398 flat angles C4'-P-C4' energy: -45.651 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -51.348 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: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -774.915608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.915608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.515608 (E_RNA) where: Base-Base interactions energy: -434.161 where: short stacking energy: -168.306 Base-Backbone interact. energy: -3.100 local terms energy: -206.254536 where: bonds (distance) C4'-P energy: -45.461 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -41.161 flat angles P-C4'-P energy: -31.675 tors. eta vs tors. theta energy: -46.238 Dist. restrs. and SS energy: -131.400 (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: 61 Temperature: 1.050000 Total energy: -773.974861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.974861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.774861 (E_RNA) where: Base-Base interactions energy: -432.681 where: short stacking energy: -166.565 Base-Backbone interact. energy: -3.108 local terms energy: -213.985922 where: bonds (distance) C4'-P energy: -45.762 bonds (distance) P-C4' energy: -43.152 flat angles C4'-P-C4' energy: -42.751 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -779.650029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.650029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.250029 (E_RNA) where: Base-Base interactions energy: -431.078 where: short stacking energy: -168.200 Base-Backbone interact. energy: -3.518 local terms energy: -213.653556 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -40.813 flat angles C4'-P-C4' energy: -44.144 flat angles P-C4'-P energy: -34.600 tors. eta vs tors. theta energy: -48.111 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: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -759.643328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.643328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.043328 (E_RNA) where: Base-Base interactions energy: -421.031 where: short stacking energy: -164.128 Base-Backbone interact. energy: -3.077 local terms energy: -205.935006 where: bonds (distance) C4'-P energy: -45.860 bonds (distance) P-C4' energy: -41.492 flat angles C4'-P-C4' energy: -42.160 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -43.902 Dist. restrs. and SS energy: -129.600 (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: 61 Temperature: 1.200000 Total energy: -750.414855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.414855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.414855 (E_RNA) where: Base-Base interactions energy: -418.866 where: short stacking energy: -153.517 Base-Backbone interact. energy: -3.519 local terms energy: -202.029603 where: bonds (distance) C4'-P energy: -47.253 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -40.929 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -44.613 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -752.119808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.119808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.319808 (E_RNA) where: Base-Base interactions energy: -416.045 where: short stacking energy: -166.574 Base-Backbone interact. energy: -3.036 local terms energy: -205.238386 where: bonds (distance) C4'-P energy: -43.500 bonds (distance) P-C4' energy: -43.864 flat angles C4'-P-C4' energy: -45.578 flat angles P-C4'-P energy: -27.897 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: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -750.296578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.296578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.296578 (E_RNA) where: Base-Base interactions energy: -409.974 where: short stacking energy: -157.183 Base-Backbone interact. energy: -2.963 local terms energy: -211.358981 where: bonds (distance) C4'-P energy: -44.048 bonds (distance) P-C4' energy: -42.156 flat angles C4'-P-C4' energy: -45.434 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -743.877100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.877100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.277100 (E_RNA) where: Base-Base interactions energy: -416.558 where: short stacking energy: -159.294 Base-Backbone interact. energy: -3.122 local terms energy: -194.596930 where: bonds (distance) C4'-P energy: -33.832 bonds (distance) P-C4' energy: -39.264 flat angles C4'-P-C4' energy: -45.361 flat angles P-C4'-P energy: -31.735 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: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -786.260962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.260962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.660962 (E_RNA) where: Base-Base interactions energy: -435.161 where: short stacking energy: -171.811 Base-Backbone interact. energy: -2.929 local terms energy: -218.571171 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -44.133 flat angles C4'-P-C4' energy: -44.877 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: -129.600 (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: 62 Temperature: 0.950000 Total energy: -780.094964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.094964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.694964 (E_RNA) where: Base-Base interactions energy: -436.810 where: short stacking energy: -166.028 Base-Backbone interact. energy: -2.691 local terms energy: -209.193592 where: bonds (distance) C4'-P energy: -47.334 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -39.630 flat angles P-C4'-P energy: -32.541 tors. eta vs tors. theta energy: -47.003 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: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -765.622104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.622104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.422104 (E_RNA) where: Base-Base interactions energy: -421.608 where: short stacking energy: -162.743 Base-Backbone interact. energy: -2.979 local terms energy: -207.835023 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -42.347 flat angles C4'-P-C4' energy: -41.196 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -46.201 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: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -765.707668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.707668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.307668 (E_RNA) where: Base-Base interactions energy: -427.093 where: short stacking energy: -168.932 Base-Backbone interact. energy: -2.466 local terms energy: -204.748941 where: bonds (distance) C4'-P energy: -40.698 bonds (distance) P-C4' energy: -42.956 flat angles C4'-P-C4' energy: -40.063 flat angles P-C4'-P energy: -33.426 tors. eta vs tors. theta energy: -47.606 Dist. restrs. and SS energy: -131.400 (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: 62 Temperature: 1.100000 Total energy: -770.290534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.290534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.490534 (E_RNA) where: Base-Base interactions energy: -425.410 where: short stacking energy: -161.178 Base-Backbone interact. energy: -2.457 local terms energy: -214.623071 where: bonds (distance) C4'-P energy: -47.326 bonds (distance) P-C4' energy: -42.291 flat angles C4'-P-C4' energy: -44.407 flat angles P-C4'-P energy: -35.007 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: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -767.629985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.629985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.029985 (E_RNA) where: Base-Base interactions energy: -425.978 where: short stacking energy: -165.430 Base-Backbone interact. energy: -6.238 local terms energy: -205.814240 where: bonds (distance) C4'-P energy: -41.298 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -30.465 tors. eta vs tors. theta energy: -47.746 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: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -754.840646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.840646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.840646 (E_RNA) where: Base-Base interactions energy: -427.341 where: short stacking energy: -167.702 Base-Backbone interact. energy: -2.524 local terms energy: -198.975060 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -40.519 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -745.007278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.007278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.807278 (E_RNA) where: Base-Base interactions energy: -404.032 where: short stacking energy: -158.873 Base-Backbone interact. energy: -3.136 local terms energy: -204.639655 where: bonds (distance) C4'-P energy: -45.949 bonds (distance) P-C4' energy: -39.799 flat angles C4'-P-C4' energy: -40.663 flat angles P-C4'-P energy: -33.066 tors. eta vs tors. theta energy: -45.163 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: 9, replica: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -748.035324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.035324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.835324 (E_RNA) where: Base-Base interactions energy: -409.689 where: short stacking energy: -154.152 Base-Backbone interact. energy: -3.001 local terms energy: -202.145337 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -39.400 flat angles C4'-P-C4' energy: -43.209 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -45.173 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: 10, replica: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -743.772799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.772799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.972799 (E_RNA) where: Base-Base interactions energy: -409.076 where: short stacking energy: -153.047 Base-Backbone interact. energy: -3.080 local terms energy: -203.816424 where: bonds (distance) C4'-P energy: -41.743 bonds (distance) P-C4' energy: -41.137 flat angles C4'-P-C4' energy: -43.788 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -44.874 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: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -786.075957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.075957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.675957 (E_RNA) where: Base-Base interactions energy: -439.705 where: short stacking energy: -167.346 Base-Backbone interact. energy: -2.902 local terms energy: -212.069597 where: bonds (distance) C4'-P energy: -45.558 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -41.977 flat angles P-C4'-P energy: -34.350 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: -131.400 (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: 63 Temperature: 0.950000 Total energy: -779.174892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.174892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.974892 (E_RNA) where: Base-Base interactions energy: -428.354 where: short stacking energy: -169.355 Base-Backbone interact. energy: -4.539 local terms energy: -213.081558 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -44.449 flat angles C4'-P-C4' energy: -43.328 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -46.449 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: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -769.731027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.731027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.531027 (E_RNA) where: Base-Base interactions energy: -419.624 where: short stacking energy: -165.665 Base-Backbone interact. energy: -3.297 local terms energy: -213.610185 where: bonds (distance) C4'-P energy: -48.253 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -42.386 flat angles P-C4'-P energy: -33.448 tors. eta vs tors. theta energy: -43.854 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: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -769.957689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.957689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.957689 (E_RNA) where: Base-Base interactions energy: -432.544 where: short stacking energy: -161.305 Base-Backbone interact. energy: -3.317 local terms energy: -208.095918 where: bonds (distance) C4'-P energy: -46.635 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -41.926 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -46.134 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -767.704025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.704025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.304025 (E_RNA) where: Base-Base interactions energy: -423.083 where: short stacking energy: -156.608 Base-Backbone interact. energy: -2.939 local terms energy: -210.282262 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -41.986 flat angles C4'-P-C4' energy: -43.937 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -47.308 Dist. restrs. and SS energy: -131.400 (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: 63 Temperature: 1.150000 Total energy: -762.091646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.091646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.491646 (E_RNA) where: Base-Base interactions energy: -419.033 where: short stacking energy: -160.614 Base-Backbone interact. energy: -2.962 local terms energy: -210.496669 where: bonds (distance) C4'-P energy: -46.776 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -40.171 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: -129.600 (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: 63 Temperature: 1.200000 Total energy: -740.825430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.825430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.025430 (E_RNA) where: Base-Base interactions energy: -406.008 where: short stacking energy: -160.751 Base-Backbone interact. energy: -3.662 local terms energy: -203.355568 where: bonds (distance) C4'-P energy: -42.843 bonds (distance) P-C4' energy: -40.287 flat angles C4'-P-C4' energy: -42.008 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -43.863 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: 8, replica: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -759.882492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.882492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.682492 (E_RNA) where: Base-Base interactions energy: -416.408 where: short stacking energy: -159.088 Base-Backbone interact. energy: -3.013 local terms energy: -207.261421 where: bonds (distance) C4'-P energy: -42.023 bonds (distance) P-C4' energy: -43.455 flat angles C4'-P-C4' energy: -42.111 flat angles P-C4'-P energy: -34.610 tors. eta vs tors. theta energy: -45.063 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: 9, replica: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -746.913282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.913282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.313282 (E_RNA) where: Base-Base interactions energy: -411.023 where: short stacking energy: -153.530 Base-Backbone interact. energy: -3.066 local terms energy: -203.225045 where: bonds (distance) C4'-P energy: -46.483 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -41.796 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: -129.600 (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: 63 Temperature: 1.350000 Total energy: -740.909524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.909524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.909524 (E_RNA) where: Base-Base interactions energy: -402.620 where: short stacking energy: -158.511 Base-Backbone interact. energy: -2.748 local terms energy: -209.541098 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -42.275 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -47.246 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -785.214535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.214535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.814535 (E_RNA) where: Base-Base interactions energy: -436.970 where: short stacking energy: -168.992 Base-Backbone interact. energy: -3.587 local terms energy: -213.257818 where: bonds (distance) C4'-P energy: -46.697 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -43.143 flat angles P-C4'-P energy: -33.195 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: -131.400 (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: 64 Temperature: 0.950000 Total energy: -780.372318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.372318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.172318 (E_RNA) where: Base-Base interactions energy: -434.328 where: short stacking energy: -167.693 Base-Backbone interact. energy: -2.328 local terms energy: -210.516588 where: bonds (distance) C4'-P energy: -46.565 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -41.966 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -46.995 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: 3, replica: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -781.390112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.390112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.790112 (E_RNA) where: Base-Base interactions energy: -436.874 where: short stacking energy: -167.888 Base-Backbone interact. energy: -3.178 local terms energy: -211.738452 where: bonds (distance) C4'-P energy: -46.433 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -42.456 flat angles P-C4'-P energy: -33.079 tors. eta vs tors. theta energy: -46.006 Dist. restrs. and SS energy: -129.600 (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: 64 Temperature: 1.050000 Total energy: -773.142287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.142287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.142287 (E_RNA) where: Base-Base interactions energy: -432.096 where: short stacking energy: -170.028 Base-Backbone interact. energy: -3.078 local terms energy: -211.968378 where: bonds (distance) C4'-P energy: -43.176 bonds (distance) P-C4' energy: -39.856 flat angles C4'-P-C4' energy: -46.055 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -765.138652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.138652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.738652 (E_RNA) where: Base-Base interactions energy: -424.668 where: short stacking energy: -163.548 Base-Backbone interact. energy: -3.290 local terms energy: -205.780593 where: bonds (distance) C4'-P energy: -45.017 bonds (distance) P-C4' energy: -41.774 flat angles C4'-P-C4' energy: -40.899 flat angles P-C4'-P energy: -30.571 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: 6, replica: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -769.329709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.329709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.329709 (E_RNA) where: Base-Base interactions energy: -428.587 where: short stacking energy: -171.481 Base-Backbone interact. energy: -3.072 local terms energy: -211.670925 where: bonds (distance) C4'-P energy: -43.704 bonds (distance) P-C4' energy: -42.794 flat angles C4'-P-C4' energy: -45.660 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -754.108033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.108033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.908033 (E_RNA) where: Base-Base interactions energy: -406.506 where: short stacking energy: -149.501 Base-Backbone interact. energy: -4.193 local terms energy: -210.209569 where: bonds (distance) C4'-P energy: -44.374 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -44.878 flat angles P-C4'-P energy: -32.611 tors. eta vs tors. theta energy: -46.049 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: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -729.054678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.054678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.054678 (E_RNA) where: Base-Base interactions energy: -398.046 where: short stacking energy: -147.285 Base-Backbone interact. energy: -3.150 local terms energy: -201.858443 where: bonds (distance) C4'-P energy: -46.054 bonds (distance) P-C4' energy: -45.141 flat angles C4'-P-C4' energy: -41.819 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -39.840 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -750.906050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.906050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.306050 (E_RNA) where: Base-Base interactions energy: -416.935 where: short stacking energy: -162.061 Base-Backbone interact. energy: -3.003 local terms energy: -201.367636 where: bonds (distance) C4'-P energy: -43.451 bonds (distance) P-C4' energy: -36.890 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -45.829 Dist. restrs. and SS energy: -129.600 (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: 64 Temperature: 1.350000 Total energy: -756.316650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.316650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.716650 (E_RNA) where: Base-Base interactions energy: -416.620 where: short stacking energy: -159.432 Base-Backbone interact. energy: -3.166 local terms energy: -206.929930 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -42.959 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -44.732 Dist. restrs. and SS energy: -129.600 (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: 65 Temperature: 0.900000 Total energy: -782.793933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.793933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.193933 (E_RNA) where: Base-Base interactions energy: -435.985 where: short stacking energy: -172.186 Base-Backbone interact. energy: -2.949 local terms energy: -214.260222 where: bonds (distance) C4'-P energy: -48.606 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -43.153 flat angles P-C4'-P energy: -33.066 tors. eta vs tors. theta energy: -46.346 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: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -780.604509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.604509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.604509 (E_RNA) where: Base-Base interactions energy: -436.219 where: short stacking energy: -167.573 Base-Backbone interact. energy: -3.005 local terms energy: -215.380871 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -44.933 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -47.115 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -783.864854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.864854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.264854 (E_RNA) where: Base-Base interactions energy: -438.255 where: short stacking energy: -166.365 Base-Backbone interact. energy: -3.367 local terms energy: -212.642976 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -43.300 flat angles P-C4'-P energy: -34.958 tors. eta vs tors. theta energy: -45.357 Dist. restrs. and SS energy: -129.600 (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: 65 Temperature: 1.050000 Total energy: -773.141651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.141651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.341651 (E_RNA) where: Base-Base interactions energy: -428.443 where: short stacking energy: -167.894 Base-Backbone interact. energy: -3.016 local terms energy: -213.882945 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -49.591 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: 5, replica: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -768.914867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.914867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.114867 (E_RNA) where: Base-Base interactions energy: -427.013 where: short stacking energy: -166.656 Base-Backbone interact. energy: -3.032 local terms energy: -211.069585 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -40.170 flat angles C4'-P-C4' energy: -44.419 flat angles P-C4'-P energy: -33.288 tors. eta vs tors. theta energy: -47.617 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: 6, replica: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -757.207002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.207002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.207002 (E_RNA) where: Base-Base interactions energy: -414.174 where: short stacking energy: -158.276 Base-Backbone interact. energy: -2.467 local terms energy: -214.565934 where: bonds (distance) C4'-P energy: -44.670 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -776.002908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.002908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.802908 (E_RNA) where: Base-Base interactions energy: -426.628 where: short stacking energy: -168.599 Base-Backbone interact. energy: -2.966 local terms energy: -213.208618 where: bonds (distance) C4'-P energy: -44.123 bonds (distance) P-C4' energy: -43.365 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -32.669 tors. eta vs tors. theta energy: -49.699 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: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -749.955664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.955664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.355664 (E_RNA) where: Base-Base interactions energy: -405.031 where: short stacking energy: -161.610 Base-Backbone interact. energy: -3.111 local terms energy: -212.213057 where: bonds (distance) C4'-P energy: -43.340 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -47.268 flat angles P-C4'-P energy: -34.554 tors. eta vs tors. theta energy: -44.686 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: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -754.821346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.821346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.621346 (E_RNA) where: Base-Base interactions energy: -412.237 where: short stacking energy: -157.168 Base-Backbone interact. energy: -4.656 local terms energy: -204.728396 where: bonds (distance) C4'-P energy: -45.707 bonds (distance) P-C4' energy: -38.478 flat angles C4'-P-C4' energy: -42.189 flat angles P-C4'-P energy: -34.008 tors. eta vs tors. theta energy: -44.346 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: 10, replica: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -738.541180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.541180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.741180 (E_RNA) where: Base-Base interactions energy: -397.855 where: short stacking energy: -152.580 Base-Backbone interact. energy: -3.008 local terms energy: -209.877896 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -43.401 flat angles C4'-P-C4' energy: -44.087 flat angles P-C4'-P energy: -34.347 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: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -778.079443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.079443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.079443 (E_RNA) where: Base-Base interactions energy: -435.422 where: short stacking energy: -162.571 Base-Backbone interact. energy: -3.873 local terms energy: -212.783900 where: bonds (distance) C4'-P energy: -46.051 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -45.555 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -780.315388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.315388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.915388 (E_RNA) where: Base-Base interactions energy: -438.237 where: short stacking energy: -169.828 Base-Backbone interact. energy: -2.212 local terms energy: -208.466713 where: bonds (distance) C4'-P energy: -43.920 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -33.856 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: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -777.556782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.556782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.156782 (E_RNA) where: Base-Base interactions energy: -432.105 where: short stacking energy: -161.319 Base-Backbone interact. energy: -1.594 local terms energy: -212.457657 where: bonds (distance) C4'-P energy: -43.804 bonds (distance) P-C4' energy: -43.921 flat angles C4'-P-C4' energy: -45.182 flat angles P-C4'-P energy: -33.446 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: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -771.179351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.179351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.179351 (E_RNA) where: Base-Base interactions energy: -430.622 where: short stacking energy: -165.232 Base-Backbone interact. energy: -3.222 local terms energy: -211.334913 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -41.544 flat angles C4'-P-C4' energy: -44.366 flat angles P-C4'-P energy: -34.532 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -760.532774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.532774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.932774 (E_RNA) where: Base-Base interactions energy: -414.942 where: short stacking energy: -160.510 Base-Backbone interact. energy: -3.573 local terms energy: -212.417266 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -45.225 flat angles P-C4'-P energy: -33.471 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: -129.600 (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: 66 Temperature: 1.150000 Total energy: -773.065364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.065364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.865364 (E_RNA) where: Base-Base interactions energy: -426.605 where: short stacking energy: -169.026 Base-Backbone interact. energy: -2.769 local terms energy: -210.490592 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -42.949 flat angles C4'-P-C4' energy: -42.577 flat angles P-C4'-P energy: -35.695 tors. eta vs tors. theta energy: -44.828 Dist. restrs. and SS energy: -133.200 (S_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: -776.370999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.370999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.170999 (E_RNA) where: Base-Base interactions energy: -431.283 where: short stacking energy: -166.542 Base-Backbone interact. energy: -2.244 local terms energy: -209.643854 where: bonds (distance) C4'-P energy: -48.029 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -42.114 flat angles P-C4'-P energy: -31.787 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: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -764.253514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.253514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.853514 (E_RNA) where: Base-Base interactions energy: -418.492 where: short stacking energy: -158.654 Base-Backbone interact. energy: -3.264 local terms energy: -211.097401 where: bonds (distance) C4'-P energy: -44.311 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -43.933 flat angles P-C4'-P energy: -35.051 tors. eta vs tors. theta energy: -45.617 Dist. restrs. and SS energy: -131.400 (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: 66 Temperature: 1.300000 Total energy: -763.196942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.196942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.796942 (E_RNA) where: Base-Base interactions energy: -423.531 where: short stacking energy: -163.348 Base-Backbone interact. energy: -2.650 local terms energy: -205.615658 where: bonds (distance) C4'-P energy: -45.315 bonds (distance) P-C4' energy: -43.449 flat angles C4'-P-C4' energy: -42.236 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -44.966 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: 10, replica: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -763.241581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.241581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.641581 (E_RNA) where: Base-Base interactions energy: -423.342 where: short stacking energy: -158.093 Base-Backbone interact. energy: -2.641 local terms energy: -207.658423 where: bonds (distance) C4'-P energy: -40.330 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -41.309 flat angles P-C4'-P energy: -34.926 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: -129.600 (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: 67 Temperature: 0.900000 Total energy: -782.885047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.885047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.485047 (E_RNA) where: Base-Base interactions energy: -432.968 where: short stacking energy: -169.318 Base-Backbone interact. energy: -3.835 local terms energy: -214.681486 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -43.742 flat angles P-C4'-P energy: -35.825 tors. eta vs tors. theta energy: -47.823 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: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -787.667270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.667270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.267270 (E_RNA) where: Base-Base interactions energy: -439.183 where: short stacking energy: -170.037 Base-Backbone interact. energy: -5.976 local terms energy: -211.108950 where: bonds (distance) C4'-P energy: -46.909 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -40.216 flat angles P-C4'-P energy: -33.151 tors. eta vs tors. theta energy: -50.063 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: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -780.981929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.981929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.581929 (E_RNA) where: Base-Base interactions energy: -430.333 where: short stacking energy: -163.402 Base-Backbone interact. energy: -2.946 local terms energy: -216.303224 where: bonds (distance) C4'-P energy: -47.363 bonds (distance) P-C4' energy: -41.704 flat angles C4'-P-C4' energy: -44.432 flat angles P-C4'-P energy: -37.008 tors. eta vs tors. theta energy: -45.797 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: 4, replica: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -772.553283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.553283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.753283 (E_RNA) where: Base-Base interactions energy: -428.939 where: short stacking energy: -166.849 Base-Backbone interact. energy: -3.040 local terms energy: -212.774411 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -44.983 flat angles P-C4'-P energy: -35.035 tors. eta vs tors. theta energy: -44.201 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: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -765.259357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.259357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.459357 (E_RNA) where: Base-Base interactions energy: -419.037 where: short stacking energy: -158.909 Base-Backbone interact. energy: -4.022 local terms energy: -214.400564 where: bonds (distance) C4'-P energy: -45.166 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -44.246 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -45.448 Dist. restrs. and SS energy: -127.800 (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: 67 Temperature: 1.150000 Total energy: -766.673424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.673424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.473424 (E_RNA) where: Base-Base interactions energy: -419.852 where: short stacking energy: -163.204 Base-Backbone interact. energy: -2.330 local terms energy: -211.291300 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -42.650 flat angles C4'-P-C4' energy: -45.324 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -43.702 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: 7, replica: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -771.103069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.103069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.303069 (E_RNA) where: Base-Base interactions energy: -431.556 where: short stacking energy: -166.488 Base-Backbone interact. energy: -2.903 local terms energy: -208.844917 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -44.947 flat angles C4'-P-C4' energy: -44.219 flat angles P-C4'-P energy: -32.069 tors. eta vs tors. theta energy: -46.995 Dist. restrs. and SS energy: -127.800 (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: 67 Temperature: 1.250000 Total energy: -762.923940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.923940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.123940 (E_RNA) where: Base-Base interactions energy: -415.279 where: short stacking energy: -160.722 Base-Backbone interact. energy: -3.752 local terms energy: -216.093216 where: bonds (distance) C4'-P energy: -48.660 bonds (distance) P-C4' energy: -43.067 flat angles C4'-P-C4' energy: -42.416 flat angles P-C4'-P energy: -34.930 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: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -760.326417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.326417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.126417 (E_RNA) where: Base-Base interactions energy: -425.505 where: short stacking energy: -167.567 Base-Backbone interact. energy: -2.946 local terms energy: -207.675358 where: bonds (distance) C4'-P energy: -42.318 bonds (distance) P-C4' energy: -40.098 flat angles C4'-P-C4' energy: -43.718 flat angles P-C4'-P energy: -33.882 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -751.576675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.576675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.976675 (E_RNA) where: Base-Base interactions energy: -416.190 where: short stacking energy: -165.238 Base-Backbone interact. energy: -2.995 local terms energy: -202.791811 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -41.644 flat angles C4'-P-C4' energy: -44.150 flat angles P-C4'-P energy: -32.760 tors. eta vs tors. theta energy: -44.359 Dist. restrs. and SS energy: -129.600 (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: 68 Temperature: 0.900000 Total energy: -790.396080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.396080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.996080 (E_RNA) where: Base-Base interactions energy: -445.166 where: short stacking energy: -171.354 Base-Backbone interact. energy: -3.227 local terms energy: -210.603314 where: bonds (distance) C4'-P energy: -42.742 bonds (distance) P-C4' energy: -43.490 flat angles C4'-P-C4' energy: -43.014 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -47.862 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: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -786.858575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.858575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.458575 (E_RNA) where: Base-Base interactions energy: -435.616 where: short stacking energy: -174.931 Base-Backbone interact. energy: -2.191 local terms energy: -217.650839 where: bonds (distance) C4'-P energy: -47.782 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -42.220 flat angles P-C4'-P energy: -34.831 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: -131.400 (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: 68 Temperature: 1.000000 Total energy: -767.913155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.913155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.313155 (E_RNA) where: Base-Base interactions energy: -422.406 where: short stacking energy: -168.120 Base-Backbone interact. energy: -2.948 local terms energy: -212.958909 where: bonds (distance) C4'-P energy: -46.340 bonds (distance) P-C4' energy: -41.041 flat angles C4'-P-C4' energy: -44.358 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -48.369 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: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -773.463465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.463465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.063465 (E_RNA) where: Base-Base interactions energy: -424.766 where: short stacking energy: -173.935 Base-Backbone interact. energy: -3.005 local terms energy: -214.292368 where: bonds (distance) C4'-P energy: -43.261 bonds (distance) P-C4' energy: -45.248 flat angles C4'-P-C4' energy: -42.402 flat angles P-C4'-P energy: -34.894 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: -131.400 (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: 68 Temperature: 1.100000 Total energy: -753.593965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.593965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.793965 (E_RNA) where: Base-Base interactions energy: -421.752 where: short stacking energy: -154.926 Base-Backbone interact. energy: -3.284 local terms energy: -200.757994 where: bonds (distance) C4'-P energy: -44.731 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -42.157 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -42.541 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: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -767.147012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.147012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.947012 (E_RNA) where: Base-Base interactions energy: -419.273 where: short stacking energy: -168.297 Base-Backbone interact. energy: -2.330 local terms energy: -212.344430 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -42.452 flat angles C4'-P-C4' energy: -43.243 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -49.554 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: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -751.023420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.023420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.623420 (E_RNA) where: Base-Base interactions energy: -411.563 where: short stacking energy: -160.544 Base-Backbone interact. energy: -1.641 local terms energy: -206.419374 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -43.574 flat angles C4'-P-C4' energy: -41.489 flat angles P-C4'-P energy: -32.841 tors. eta vs tors. theta energy: -42.290 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: 8, replica: 5 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -763.000674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.000674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.400674 (E_RNA) where: Base-Base interactions energy: -422.480 where: short stacking energy: -160.842 Base-Backbone interact. energy: -3.187 local terms energy: -207.734074 where: bonds (distance) C4'-P energy: -44.413 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -43.701 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -45.040 Dist. restrs. and SS energy: -129.600 (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: 68 Temperature: 1.300000 Total energy: -756.940123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.940123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.340123 (E_RNA) where: Base-Base interactions energy: -422.224 where: short stacking energy: -162.190 Base-Backbone interact. energy: -4.308 local terms energy: -200.808456 where: bonds (distance) C4'-P energy: -45.165 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -33.940 tors. eta vs tors. theta energy: -41.150 Dist. restrs. and SS energy: -129.600 (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: 68 Temperature: 1.350000 Total energy: -745.208689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.208689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.808689 (E_RNA) where: Base-Base interactions energy: -407.658 where: short stacking energy: -159.206 Base-Backbone interact. energy: -2.432 local terms energy: -203.718666 where: bonds (distance) C4'-P energy: -43.005 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -44.971 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -44.361 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: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -785.427942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.427942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.027942 (E_RNA) where: Base-Base interactions energy: -435.605 where: short stacking energy: -164.316 Base-Backbone interact. energy: -2.214 local terms energy: -216.209291 where: bonds (distance) C4'-P energy: -47.592 bonds (distance) P-C4' energy: -40.911 flat angles C4'-P-C4' energy: -45.713 flat angles P-C4'-P energy: -36.685 tors. eta vs tors. theta energy: -45.308 Dist. restrs. and SS energy: -131.400 (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: 69 Temperature: 0.950000 Total energy: -775.919478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.919478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.719478 (E_RNA) where: Base-Base interactions energy: -424.591 where: short stacking energy: -164.958 Base-Backbone interact. energy: -2.972 local terms energy: -215.156825 where: bonds (distance) C4'-P energy: -45.294 bonds (distance) P-C4' energy: -41.252 flat angles C4'-P-C4' energy: -44.446 flat angles P-C4'-P energy: -35.830 tors. eta vs tors. theta energy: -48.336 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: 3, replica: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -774.203763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.203763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.803763 (E_RNA) where: Base-Base interactions energy: -433.297 where: short stacking energy: -170.747 Base-Backbone interact. energy: -2.100 local terms energy: -207.406425 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -40.814 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: -46.634 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: 4, replica: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -767.703149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.703149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.503149 (E_RNA) where: Base-Base interactions energy: -417.691 where: short stacking energy: -159.237 Base-Backbone interact. energy: -3.207 local terms energy: -213.605229 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -46.436 flat angles P-C4'-P energy: -32.394 tors. eta vs tors. theta energy: -46.460 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: 5, replica: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -775.720972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.720972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.320972 (E_RNA) where: Base-Base interactions energy: -427.353 where: short stacking energy: -162.901 Base-Backbone interact. energy: -3.087 local terms energy: -213.880695 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -43.743 flat angles C4'-P-C4' energy: -42.558 flat angles P-C4'-P energy: -34.190 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: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -759.320081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.320081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.520081 (E_RNA) where: Base-Base interactions energy: -416.781 where: short stacking energy: -162.535 Base-Backbone interact. energy: -3.667 local terms energy: -211.071939 where: bonds (distance) C4'-P energy: -45.220 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -44.080 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -47.217 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: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -766.525201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.525201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.325201 (E_RNA) where: Base-Base interactions energy: -415.076 where: short stacking energy: -159.593 Base-Backbone interact. energy: -3.012 local terms energy: -215.236474 where: bonds (distance) C4'-P energy: -44.690 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -45.680 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -47.611 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: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -757.009255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.009255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.809255 (E_RNA) where: Base-Base interactions energy: -413.931 where: short stacking energy: -151.613 Base-Backbone interact. energy: -2.929 local terms energy: -206.948363 where: bonds (distance) C4'-P energy: -44.999 bonds (distance) P-C4' energy: -43.297 flat angles C4'-P-C4' energy: -40.878 flat angles P-C4'-P energy: -29.323 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: 9, replica: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -746.607097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.607097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.407097 (E_RNA) where: Base-Base interactions energy: -409.224 where: short stacking energy: -150.423 Base-Backbone interact. energy: -3.102 local terms energy: -201.081141 where: bonds (distance) C4'-P energy: -41.328 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -43.458 flat angles P-C4'-P energy: -33.515 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: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -748.498485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.498485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.298485 (E_RNA) where: Base-Base interactions energy: -406.697 where: short stacking energy: -162.318 Base-Backbone interact. energy: -2.956 local terms energy: -205.645665 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -41.657 flat angles C4'-P-C4' energy: -44.880 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -42.957 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: 1, replica: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -781.500875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.500875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.500875 (E_RNA) where: Base-Base interactions energy: -433.410 where: short stacking energy: -167.036 Base-Backbone interact. energy: -2.929 local terms energy: -219.162038 where: bonds (distance) C4'-P energy: -47.058 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -44.701 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -780.051047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.051047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.651047 (E_RNA) where: Base-Base interactions energy: -436.033 where: short stacking energy: -168.651 Base-Backbone interact. energy: -2.936 local terms energy: -209.682765 where: bonds (distance) C4'-P energy: -44.350 bonds (distance) P-C4' energy: -44.589 flat angles C4'-P-C4' energy: -40.559 flat angles P-C4'-P energy: -31.979 tors. eta vs tors. theta energy: -48.205 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: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -772.649419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.649419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.449419 (E_RNA) where: Base-Base interactions energy: -426.378 where: short stacking energy: -162.446 Base-Backbone interact. energy: -2.970 local terms energy: -210.101177 where: bonds (distance) C4'-P energy: -47.385 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -39.494 flat angles P-C4'-P energy: -33.522 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: 4, replica: 6 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -778.814355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.814355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.414355 (E_RNA) where: Base-Base interactions energy: -432.589 where: short stacking energy: -166.204 Base-Backbone interact. energy: -2.737 local terms energy: -212.088323 where: bonds (distance) C4'-P energy: -42.624 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -43.942 flat angles P-C4'-P energy: -34.101 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: -131.400 (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: 70 Temperature: 1.100000 Total energy: -772.626331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.626331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.226331 (E_RNA) where: Base-Base interactions energy: -429.158 where: short stacking energy: -168.023 Base-Backbone interact. energy: -3.114 local terms energy: -208.953978 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -42.640 flat angles C4'-P-C4' energy: -43.810 flat angles P-C4'-P energy: -30.745 tors. eta vs tors. theta energy: -46.145 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: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -770.467101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.467101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.467101 (E_RNA) where: Base-Base interactions energy: -428.464 where: short stacking energy: -168.295 Base-Backbone interact. energy: -3.319 local terms energy: -212.683993 where: bonds (distance) C4'-P energy: -46.005 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -44.603 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -763.535980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.535980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.335980 (E_RNA) where: Base-Base interactions energy: -419.818 where: short stacking energy: -160.016 Base-Backbone interact. energy: -2.965 local terms energy: -207.553118 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -38.015 flat angles P-C4'-P energy: -36.034 tors. eta vs tors. theta energy: -44.998 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: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -750.995871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.995871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.795871 (E_RNA) where: Base-Base interactions energy: -406.737 where: short stacking energy: -162.756 Base-Backbone interact. energy: -3.185 local terms energy: -207.873754 where: bonds (distance) C4'-P energy: -43.716 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -41.565 flat angles P-C4'-P energy: -31.817 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: 9, replica: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -763.608121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.608121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.008121 (E_RNA) where: Base-Base interactions energy: -424.240 where: short stacking energy: -165.806 Base-Backbone interact. energy: -3.115 local terms energy: -206.653439 where: bonds (distance) C4'-P energy: -45.323 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -41.189 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: -129.600 (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: 70 Temperature: 1.350000 Total energy: -749.160659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.160659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.960659 (E_RNA) where: Base-Base interactions energy: -414.330 where: short stacking energy: -158.427 Base-Backbone interact. energy: -3.985 local terms energy: -197.645371 where: bonds (distance) C4'-P energy: -41.247 bonds (distance) P-C4' energy: -39.989 flat angles C4'-P-C4' energy: -39.499 flat angles P-C4'-P energy: -34.231 tors. eta vs tors. theta energy: -42.680 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -776.279853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.279853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.479853 (E_RNA) where: Base-Base interactions energy: -435.978 where: short stacking energy: -165.291 Base-Backbone interact. energy: -2.983 local terms energy: -209.519393 where: bonds (distance) C4'-P energy: -46.280 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -41.018 flat angles P-C4'-P energy: -34.393 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: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -775.916316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.916316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.516316 (E_RNA) where: Base-Base interactions energy: -432.047 where: short stacking energy: -168.638 Base-Backbone interact. energy: -2.919 local terms energy: -209.549714 where: bonds (distance) C4'-P energy: -44.417 bonds (distance) P-C4' energy: -43.887 flat angles C4'-P-C4' energy: -40.248 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -48.634 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: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -774.807567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.807567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.407567 (E_RNA) where: Base-Base interactions energy: -429.184 where: short stacking energy: -167.693 Base-Backbone interact. energy: -2.931 local terms energy: -211.292000 where: bonds (distance) C4'-P energy: -47.416 bonds (distance) P-C4' energy: -44.238 flat angles C4'-P-C4' energy: -39.530 flat angles P-C4'-P energy: -30.939 tors. eta vs tors. theta energy: -49.168 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: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -777.465447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.465447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.865447 (E_RNA) where: Base-Base interactions energy: -435.590 where: short stacking energy: -168.851 Base-Backbone interact. energy: -2.982 local terms energy: -209.292915 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -41.554 flat angles C4'-P-C4' energy: -42.732 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: -129.600 (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: 71 Temperature: 1.100000 Total energy: -770.614856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.614856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.214856 (E_RNA) where: Base-Base interactions energy: -430.642 where: short stacking energy: -162.309 Base-Backbone interact. energy: -3.933 local terms energy: -204.639970 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -38.745 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: -131.400 (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: 71 Temperature: 1.150000 Total energy: -765.487941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.487941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.687941 (E_RNA) where: Base-Base interactions energy: -418.563 where: short stacking energy: -155.300 Base-Backbone interact. energy: -3.018 local terms energy: -216.107491 where: bonds (distance) C4'-P energy: -47.264 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -45.947 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: -127.800 (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: 71 Temperature: 1.200000 Total energy: -760.271376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.271376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.471376 (E_RNA) where: Base-Base interactions energy: -423.852 where: short stacking energy: -161.216 Base-Backbone interact. energy: -3.394 local terms energy: -205.224783 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -41.834 flat angles C4'-P-C4' energy: -40.401 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -44.515 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: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -753.030717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.030717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.230717 (E_RNA) where: Base-Base interactions energy: -408.671 where: short stacking energy: -158.843 Base-Backbone interact. energy: -2.605 local terms energy: -213.955318 where: bonds (distance) C4'-P energy: -48.163 bonds (distance) P-C4' energy: -43.317 flat angles C4'-P-C4' energy: -45.903 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -44.077 Dist. restrs. and SS energy: -127.800 (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: 71 Temperature: 1.300000 Total energy: -750.412473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.412473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.812473 (E_RNA) where: Base-Base interactions energy: -420.478 where: short stacking energy: -167.799 Base-Backbone interact. energy: -2.958 local terms energy: -197.376666 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -39.294 flat angles C4'-P-C4' energy: -38.859 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -45.465 Dist. restrs. and SS energy: -129.600 (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: 71 Temperature: 1.350000 Total energy: -753.075838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.075838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.675838 (E_RNA) where: Base-Base interactions energy: -412.095 where: short stacking energy: -158.685 Base-Backbone interact. energy: -2.210 local terms energy: -207.370292 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -42.490 flat angles P-C4'-P energy: -33.197 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: 1, replica: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -775.536348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.536348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.536348 (E_RNA) where: Base-Base interactions energy: -432.869 where: short stacking energy: -167.545 Base-Backbone interact. energy: -3.006 local terms energy: -213.661400 where: bonds (distance) C4'-P energy: -46.001 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -44.116 flat angles P-C4'-P energy: -31.210 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -773.514141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.514141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.114141 (E_RNA) where: Base-Base interactions energy: -423.966 where: short stacking energy: -166.400 Base-Backbone interact. energy: -2.941 local terms energy: -215.207067 where: bonds (distance) C4'-P energy: -45.091 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -45.070 flat angles P-C4'-P energy: -33.611 tors. eta vs tors. theta energy: -46.234 Dist. restrs. and SS energy: -131.400 (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: 72 Temperature: 1.000000 Total energy: -780.743963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.743963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.343963 (E_RNA) where: Base-Base interactions energy: -434.225 where: short stacking energy: -167.810 Base-Backbone interact. energy: -2.965 local terms energy: -212.154409 where: bonds (distance) C4'-P energy: -46.676 bonds (distance) P-C4' energy: -41.069 flat angles C4'-P-C4' energy: -40.109 flat angles P-C4'-P energy: -35.599 tors. eta vs tors. theta energy: -48.702 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: 4, replica: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -772.235069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.235069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.835069 (E_RNA) where: Base-Base interactions energy: -422.883 where: short stacking energy: -163.138 Base-Backbone interact. energy: -3.035 local terms energy: -214.917656 where: bonds (distance) C4'-P energy: -47.015 bonds (distance) P-C4' energy: -42.713 flat angles C4'-P-C4' energy: -44.284 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -48.224 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: 5, replica: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -760.791813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.791813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.591813 (E_RNA) where: Base-Base interactions energy: -423.065 where: short stacking energy: -163.308 Base-Backbone interact. energy: -1.916 local terms energy: -202.609885 where: bonds (distance) C4'-P energy: -45.709 bonds (distance) P-C4' energy: -42.229 flat angles C4'-P-C4' energy: -41.623 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -47.146 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: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -772.734323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.734323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.334323 (E_RNA) where: Base-Base interactions energy: -428.019 where: short stacking energy: -164.599 Base-Backbone interact. energy: -2.721 local terms energy: -210.594568 where: bonds (distance) C4'-P energy: -44.976 bonds (distance) P-C4' energy: -39.409 flat angles C4'-P-C4' energy: -43.504 flat angles P-C4'-P energy: -34.955 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: 7, replica: 5 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -759.056826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.056826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.656826 (E_RNA) where: Base-Base interactions energy: -416.287 where: short stacking energy: -155.967 Base-Backbone interact. energy: -1.431 local terms energy: -209.938485 where: bonds (distance) C4'-P energy: -44.166 bonds (distance) P-C4' energy: -44.933 flat angles C4'-P-C4' energy: -42.351 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -46.930 Dist. restrs. and SS energy: -131.400 (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: -762.466431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.466431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.066431 (E_RNA) where: Base-Base interactions energy: -423.464 where: short stacking energy: -164.606 Base-Backbone interact. energy: -3.035 local terms energy: -204.566515 where: bonds (distance) C4'-P energy: -43.014 bonds (distance) P-C4' energy: -37.542 flat angles C4'-P-C4' energy: -44.046 flat angles P-C4'-P energy: -32.756 tors. eta vs tors. theta energy: -47.208 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: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -761.632256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.632256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.032256 (E_RNA) where: Base-Base interactions energy: -422.263 where: short stacking energy: -153.481 Base-Backbone interact. energy: -1.952 local terms energy: -207.817161 where: bonds (distance) C4'-P energy: -41.776 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -42.942 flat angles P-C4'-P energy: -32.738 tors. eta vs tors. theta energy: -44.927 Dist. restrs. and SS energy: -129.600 (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: 72 Temperature: 1.350000 Total energy: -753.679753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.679753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.279753 (E_RNA) where: Base-Base interactions energy: -411.607 where: short stacking energy: -161.046 Base-Backbone interact. energy: -3.200 local terms energy: -207.472406 where: bonds (distance) C4'-P energy: -43.663 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -44.526 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -45.161 Dist. restrs. and SS energy: -131.400 (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: 73 Temperature: 0.900000 Total energy: -778.059811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.059811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.459811 (E_RNA) where: Base-Base interactions energy: -437.483 where: short stacking energy: -168.055 Base-Backbone interact. energy: -3.120 local terms energy: -207.856712 where: bonds (distance) C4'-P energy: -46.486 bonds (distance) P-C4' energy: -43.658 flat angles C4'-P-C4' energy: -37.614 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -47.706 Dist. restrs. and SS energy: -129.600 (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: 73 Temperature: 0.950000 Total energy: -779.903428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.903428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.503428 (E_RNA) where: Base-Base interactions energy: -431.808 where: short stacking energy: -162.952 Base-Backbone interact. energy: -3.108 local terms energy: -213.587938 where: bonds (distance) C4'-P energy: -47.132 bonds (distance) P-C4' energy: -42.063 flat angles C4'-P-C4' energy: -42.373 flat angles P-C4'-P energy: -36.992 tors. eta vs tors. theta energy: -45.028 Dist. restrs. and SS energy: -131.400 (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: 73 Temperature: 1.000000 Total energy: -782.148227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.148227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.748227 (E_RNA) where: Base-Base interactions energy: -436.833 where: short stacking energy: -164.960 Base-Backbone interact. energy: -3.167 local terms energy: -210.747843 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -41.897 flat angles C4'-P-C4' energy: -41.700 flat angles P-C4'-P energy: -34.741 tors. eta vs tors. theta energy: -45.121 Dist. restrs. and SS energy: -131.400 (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: 73 Temperature: 1.050000 Total energy: -763.425019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.425019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.025019 (E_RNA) where: Base-Base interactions energy: -422.649 where: short stacking energy: -158.175 Base-Backbone interact. energy: -2.815 local terms energy: -206.560783 where: bonds (distance) C4'-P energy: -46.122 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -40.338 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -45.466 Dist. restrs. and SS energy: -131.400 (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: 73 Temperature: 1.100000 Total energy: -764.003560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.003560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.803560 (E_RNA) where: Base-Base interactions energy: -417.675 where: short stacking energy: -160.288 Base-Backbone interact. energy: -3.135 local terms energy: -209.993425 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -43.953 flat angles C4'-P-C4' energy: -42.516 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: -48.256 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: 6, replica: 5 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -760.116798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.116798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.516798 (E_RNA) where: Base-Base interactions energy: -421.494 where: short stacking energy: -155.014 Base-Backbone interact. energy: -3.659 local terms energy: -205.364214 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -42.562 flat angles P-C4'-P energy: -31.897 tors. eta vs tors. theta energy: -43.597 Dist. restrs. and SS energy: -129.600 (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: 73 Temperature: 1.200000 Total energy: -761.380775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.380775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.980775 (E_RNA) where: Base-Base interactions energy: -426.205 where: short stacking energy: -159.974 Base-Backbone interact. energy: -3.070 local terms energy: -200.705320 where: bonds (distance) C4'-P energy: -44.570 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -38.592 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -44.713 Dist. restrs. and SS energy: -131.400 (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: 73 Temperature: 1.250000 Total energy: -757.372823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.372823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.972823 (E_RNA) where: Base-Base interactions energy: -415.205 where: short stacking energy: -161.806 Base-Backbone interact. energy: -2.999 local terms energy: -207.769004 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -42.179 flat angles P-C4'-P energy: -31.170 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: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -758.325425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.325425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.925425 (E_RNA) where: Base-Base interactions energy: -412.581 where: short stacking energy: -159.383 Base-Backbone interact. energy: -3.279 local terms energy: -211.065429 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -41.449 flat angles P-C4'-P energy: -33.408 tors. eta vs tors. theta energy: -47.256 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: 10, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -737.571479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.571479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.371479 (E_RNA) where: Base-Base interactions energy: -398.753 where: short stacking energy: -153.558 Base-Backbone interact. energy: -2.619 local terms energy: -202.998994 where: bonds (distance) C4'-P energy: -40.045 bonds (distance) P-C4' energy: -43.102 flat angles C4'-P-C4' energy: -46.985 flat angles P-C4'-P energy: -32.083 tors. eta vs tors. theta energy: -40.785 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: 1, replica: 2 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -785.056496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.056496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.056496 (E_RNA) where: Base-Base interactions energy: -438.599 where: short stacking energy: -170.809 Base-Backbone interact. energy: -2.995 local terms energy: -217.462316 where: bonds (distance) C4'-P energy: -45.115 bonds (distance) P-C4' energy: -44.475 flat angles C4'-P-C4' energy: -46.289 flat angles P-C4'-P energy: -37.150 tors. eta vs tors. theta energy: -44.434 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -779.886266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.886266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.686266 (E_RNA) where: Base-Base interactions energy: -433.328 where: short stacking energy: -166.732 Base-Backbone interact. energy: -2.900 local terms energy: -210.457642 where: bonds (distance) C4'-P energy: -42.904 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -43.125 flat angles P-C4'-P energy: -33.436 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: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -770.169137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.169137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.769137 (E_RNA) where: Base-Base interactions energy: -422.726 where: short stacking energy: -166.849 Base-Backbone interact. energy: -3.175 local terms energy: -212.868075 where: bonds (distance) C4'-P energy: -47.426 bonds (distance) P-C4' energy: -44.078 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -47.536 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: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -764.051757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.051757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.251757 (E_RNA) where: Base-Base interactions energy: -420.395 where: short stacking energy: -167.423 Base-Backbone interact. energy: -3.023 local terms energy: -212.834366 where: bonds (distance) C4'-P energy: -47.972 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -41.365 flat angles P-C4'-P energy: -34.760 tors. eta vs tors. theta energy: -44.272 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: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -776.362382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.362382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.962382 (E_RNA) where: Base-Base interactions energy: -432.943 where: short stacking energy: -165.534 Base-Backbone interact. energy: -3.466 local terms energy: -208.553762 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -40.380 flat angles C4'-P-C4' energy: -42.177 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -48.366 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: 6, replica: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -772.569131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.569131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.769131 (E_RNA) where: Base-Base interactions energy: -433.423 where: short stacking energy: -167.881 Base-Backbone interact. energy: -3.212 local terms energy: -208.134089 where: bonds (distance) C4'-P energy: -45.969 bonds (distance) P-C4' energy: -40.448 flat angles C4'-P-C4' energy: -45.009 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -44.947 Dist. restrs. and SS energy: -127.800 (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: 74 Temperature: 1.200000 Total energy: -765.322305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.322305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.922305 (E_RNA) where: Base-Base interactions energy: -422.999 where: short stacking energy: -165.814 Base-Backbone interact. energy: -2.968 local terms energy: -207.955188 where: bonds (distance) C4'-P energy: -43.667 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -43.463 flat angles P-C4'-P energy: -31.730 tors. eta vs tors. theta energy: -46.572 Dist. restrs. and SS energy: -131.400 (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: 74 Temperature: 1.250000 Total energy: -759.113948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.113948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.713948 (E_RNA) where: Base-Base interactions energy: -418.747 where: short stacking energy: -160.029 Base-Backbone interact. energy: -2.943 local terms energy: -206.023482 where: bonds (distance) C4'-P energy: -43.402 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -39.849 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: -45.774 Dist. restrs. and SS energy: -131.400 (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: 74 Temperature: 1.300000 Total energy: -750.939418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.939418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.339418 (E_RNA) where: Base-Base interactions energy: -416.956 where: short stacking energy: -156.870 Base-Backbone interact. energy: -0.564 local terms energy: -203.819590 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -42.593 flat angles C4'-P-C4' energy: -38.408 flat angles P-C4'-P energy: -35.047 tors. eta vs tors. theta energy: -45.952 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: 74 Temperature: 1.350000 Total energy: -740.901967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.901967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.701967 (E_RNA) where: Base-Base interactions energy: -402.348 where: short stacking energy: -156.451 Base-Backbone interact. energy: -3.433 local terms energy: -201.921114 where: bonds (distance) C4'-P energy: -41.990 bonds (distance) P-C4' energy: -39.529 flat angles C4'-P-C4' energy: -43.781 flat angles P-C4'-P energy: -32.027 tors. eta vs tors. theta energy: -44.595 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -776.815534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.815534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.815534 (E_RNA) where: Base-Base interactions energy: -431.331 where: short stacking energy: -163.349 Base-Backbone interact. energy: -3.325 local terms energy: -216.159102 where: bonds (distance) C4'-P energy: -46.917 bonds (distance) P-C4' energy: -42.756 flat angles C4'-P-C4' energy: -44.791 flat angles P-C4'-P energy: -36.209 tors. eta vs tors. theta energy: -45.485 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -776.637889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.637889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.237889 (E_RNA) where: Base-Base interactions energy: -425.429 where: short stacking energy: -165.852 Base-Backbone interact. energy: -3.236 local terms energy: -216.572390 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -45.749 flat angles P-C4'-P energy: -34.739 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: -131.400 (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: 75 Temperature: 1.000000 Total energy: -777.264974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.264974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.864974 (E_RNA) where: Base-Base interactions energy: -430.540 where: short stacking energy: -164.554 Base-Backbone interact. energy: -2.415 local terms energy: -212.910800 where: bonds (distance) C4'-P energy: -41.544 bonds (distance) P-C4' energy: -43.323 flat angles C4'-P-C4' energy: -45.157 flat angles P-C4'-P energy: -34.607 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: -131.400 (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: 75 Temperature: 1.050000 Total energy: -776.353337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.353337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.353337 (E_RNA) where: Base-Base interactions energy: -436.615 where: short stacking energy: -168.289 Base-Backbone interact. energy: -2.982 local terms energy: -210.755863 where: bonds (distance) C4'-P energy: -45.502 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -43.347 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -45.214 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -768.429802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.429802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.029802 (E_RNA) where: Base-Base interactions energy: -430.908 where: short stacking energy: -167.561 Base-Backbone interact. energy: -2.774 local terms energy: -203.348001 where: bonds (distance) C4'-P energy: -42.466 bonds (distance) P-C4' energy: -40.506 flat angles C4'-P-C4' energy: -43.817 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: -131.400 (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: 75 Temperature: 1.150000 Total energy: -762.715032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.715032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.515032 (E_RNA) where: Base-Base interactions energy: -414.903 where: short stacking energy: -157.003 Base-Backbone interact. energy: -3.003 local terms energy: -211.609243 where: bonds (distance) C4'-P energy: -46.212 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -45.531 flat angles P-C4'-P energy: -32.340 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: 7, replica: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -768.356332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.356332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.956332 (E_RNA) where: Base-Base interactions energy: -427.065 where: short stacking energy: -164.594 Base-Backbone interact. energy: -2.936 local terms energy: -206.955070 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -39.721 flat angles C4'-P-C4' energy: -44.034 flat angles P-C4'-P energy: -30.094 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: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -756.785423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.785423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.785423 (E_RNA) where: Base-Base interactions energy: -429.738 where: short stacking energy: -165.566 Base-Backbone interact. energy: -3.102 local terms energy: -197.944766 where: bonds (distance) C4'-P energy: -43.394 bonds (distance) P-C4' energy: -39.520 flat angles C4'-P-C4' energy: -40.487 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -42.539 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -747.819473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.819473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.019473 (E_RNA) where: Base-Base interactions energy: -404.884 where: short stacking energy: -153.746 Base-Backbone interact. energy: -2.906 local terms energy: -212.229518 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -43.072 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -44.053 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: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -735.861387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.861387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.261387 (E_RNA) where: Base-Base interactions energy: -411.568 where: short stacking energy: -160.319 Base-Backbone interact. energy: -1.635 local terms energy: -193.058721 where: bonds (distance) C4'-P energy: -42.268 bonds (distance) P-C4' energy: -40.407 flat angles C4'-P-C4' energy: -42.442 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: -129.600 (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: 76 Temperature: 0.900000 Total energy: -775.030206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.030206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.630206 (E_RNA) where: Base-Base interactions energy: -422.383 where: short stacking energy: -165.215 Base-Backbone interact. energy: -3.220 local terms energy: -218.027434 where: bonds (distance) C4'-P energy: -48.730 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -46.350 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -45.805 Dist. restrs. and SS energy: -131.400 (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: 76 Temperature: 0.950000 Total energy: -777.577523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.577523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.977523 (E_RNA) where: Base-Base interactions energy: -426.580 where: short stacking energy: -165.562 Base-Backbone interact. energy: -2.999 local terms energy: -218.398534 where: bonds (distance) C4'-P energy: -46.097 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -43.565 flat angles P-C4'-P energy: -36.313 tors. eta vs tors. theta energy: -48.146 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: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -779.202486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.202486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.202486 (E_RNA) where: Base-Base interactions energy: -437.500 where: short stacking energy: -163.985 Base-Backbone interact. energy: -3.144 local terms energy: -212.559036 where: bonds (distance) C4'-P energy: -47.351 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -45.632 flat angles P-C4'-P energy: -30.057 tors. eta vs tors. theta energy: -45.842 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -782.778424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.778424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.578424 (E_RNA) where: Base-Base interactions energy: -432.278 where: short stacking energy: -167.129 Base-Backbone interact. energy: -3.071 local terms energy: -214.229074 where: bonds (distance) C4'-P energy: -47.708 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -41.744 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -48.061 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: 5, replica: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -774.578616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.578616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.178616 (E_RNA) where: Base-Base interactions energy: -428.995 where: short stacking energy: -163.463 Base-Backbone interact. energy: -3.814 local terms energy: -210.369743 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -42.610 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: -131.400 (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: 76 Temperature: 1.150000 Total energy: -760.397249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.397249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.597249 (E_RNA) where: Base-Base interactions energy: -421.259 where: short stacking energy: -158.561 Base-Backbone interact. energy: -3.016 local terms energy: -208.322536 where: bonds (distance) C4'-P energy: -47.360 bonds (distance) P-C4' energy: -41.266 flat angles C4'-P-C4' energy: -43.434 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -47.447 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: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -774.180662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.180662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.980662 (E_RNA) where: Base-Base interactions energy: -423.497 where: short stacking energy: -158.769 Base-Backbone interact. energy: -3.682 local terms energy: -213.802032 where: bonds (distance) C4'-P energy: -44.085 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -41.642 flat angles P-C4'-P energy: -34.762 tors. eta vs tors. theta energy: -49.225 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: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -750.633444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.633444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.633444 (E_RNA) where: Base-Base interactions energy: -415.469 where: short stacking energy: -160.847 Base-Backbone interact. energy: -3.265 local terms energy: -205.899417 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -41.416 flat angles P-C4'-P energy: -33.674 tors. eta vs tors. theta energy: -45.500 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -732.756469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.756469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.756469 (E_RNA) where: Base-Base interactions energy: -393.806 where: short stacking energy: -149.559 Base-Backbone interact. energy: -4.408 local terms energy: -208.543115 where: bonds (distance) C4'-P energy: -47.512 bonds (distance) P-C4' energy: -42.959 flat angles C4'-P-C4' energy: -45.207 flat angles P-C4'-P energy: -31.641 tors. eta vs tors. theta energy: -41.223 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -745.756495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.756495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.556495 (E_RNA) where: Base-Base interactions energy: -402.267 where: short stacking energy: -147.949 Base-Backbone interact. energy: -4.133 local terms energy: -206.156376 where: bonds (distance) C4'-P energy: -43.530 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -41.797 flat angles P-C4'-P energy: -33.839 tors. eta vs tors. theta energy: -42.930 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: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -784.259468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.259468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.659468 (E_RNA) where: Base-Base interactions energy: -436.758 where: short stacking energy: -169.037 Base-Backbone interact. energy: -2.946 local terms energy: -214.955323 where: bonds (distance) C4'-P energy: -46.292 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -43.034 flat angles P-C4'-P energy: -33.915 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: -129.600 (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: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -775.106012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.106012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.506012 (E_RNA) where: Base-Base interactions energy: -433.522 where: short stacking energy: -167.572 Base-Backbone interact. energy: -3.093 local terms energy: -208.890309 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: -129.600 (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: 77 Temperature: 1.000000 Total energy: -771.344040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.344040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.944040 (E_RNA) where: Base-Base interactions energy: -430.729 where: short stacking energy: -169.794 Base-Backbone interact. energy: -3.624 local terms energy: -205.590735 where: bonds (distance) C4'-P energy: -43.711 bonds (distance) P-C4' energy: -40.066 flat angles C4'-P-C4' energy: -41.467 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: -131.400 (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: 77 Temperature: 1.050000 Total energy: -764.607329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.607329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.007329 (E_RNA) where: Base-Base interactions energy: -421.875 where: short stacking energy: -165.862 Base-Backbone interact. energy: -3.280 local terms energy: -209.852171 where: bonds (distance) C4'-P energy: -45.923 bonds (distance) P-C4' energy: -44.542 flat angles C4'-P-C4' energy: -40.822 flat angles P-C4'-P energy: -33.257 tors. eta vs tors. theta energy: -45.307 Dist. restrs. and SS energy: -129.600 (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: 77 Temperature: 1.100000 Total energy: -773.194889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.194889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.394889 (E_RNA) where: Base-Base interactions energy: -430.296 where: short stacking energy: -159.995 Base-Backbone interact. energy: -3.124 local terms energy: -211.974598 where: bonds (distance) C4'-P energy: -45.410 bonds (distance) P-C4' energy: -41.182 flat angles C4'-P-C4' energy: -44.718 flat angles P-C4'-P energy: -34.237 tors. eta vs tors. theta energy: -46.429 Dist. restrs. and SS energy: -127.800 (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: 77 Temperature: 1.150000 Total energy: -763.288209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.288209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.288209 (E_RNA) where: Base-Base interactions energy: -422.122 where: short stacking energy: -165.324 Base-Backbone interact. energy: -3.017 local terms energy: -212.148409 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -46.629 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -771.679679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.679679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.279679 (E_RNA) where: Base-Base interactions energy: -427.192 where: short stacking energy: -160.943 Base-Backbone interact. energy: -2.956 local terms energy: -210.131696 where: bonds (distance) C4'-P energy: -43.820 bonds (distance) P-C4' energy: -39.372 flat angles C4'-P-C4' energy: -43.703 flat angles P-C4'-P energy: -35.760 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: -131.400 (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: 77 Temperature: 1.250000 Total energy: -753.514588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.514588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.914588 (E_RNA) where: Base-Base interactions energy: -417.078 where: short stacking energy: -159.273 Base-Backbone interact. energy: -2.959 local terms energy: -203.876862 where: bonds (distance) C4'-P energy: -39.601 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -40.866 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: -129.600 (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: 77 Temperature: 1.300000 Total energy: -731.809265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.809265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.809265 (E_RNA) where: Base-Base interactions energy: -397.613 where: short stacking energy: -146.287 Base-Backbone interact. energy: -2.958 local terms energy: -205.237761 where: bonds (distance) C4'-P energy: -47.367 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -40.684 flat angles P-C4'-P energy: -33.618 tors. eta vs tors. theta energy: -41.144 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -746.972333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.972333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.572333 (E_RNA) where: Base-Base interactions energy: -406.287 where: short stacking energy: -160.056 Base-Backbone interact. energy: -3.062 local terms energy: -206.223284 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -43.263 flat angles C4'-P-C4' energy: -41.482 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -45.718 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: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -782.029227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.029227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.629227 (E_RNA) where: Base-Base interactions energy: -437.695 where: short stacking energy: -173.758 Base-Backbone interact. energy: -2.948 local terms energy: -209.986604 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -40.834 flat angles P-C4'-P energy: -35.092 tors. eta vs tors. theta energy: -47.945 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: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -781.583442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.583442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.183442 (E_RNA) where: Base-Base interactions energy: -433.490 where: short stacking energy: -164.634 Base-Backbone interact. energy: -3.089 local terms energy: -213.604100 where: bonds (distance) C4'-P energy: -45.513 bonds (distance) P-C4' energy: -42.961 flat angles C4'-P-C4' energy: -45.807 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -46.071 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: 3, replica: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -765.418085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.418085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.018085 (E_RNA) where: Base-Base interactions energy: -415.195 where: short stacking energy: -160.580 Base-Backbone interact. energy: -2.917 local terms energy: -215.906471 where: bonds (distance) C4'-P energy: -46.773 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -43.622 flat angles P-C4'-P energy: -33.884 tors. eta vs tors. theta energy: -47.539 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: 4, replica: 2 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -763.166257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.166257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.166257 (E_RNA) where: Base-Base interactions energy: -423.146 where: short stacking energy: -166.438 Base-Backbone interact. energy: -2.951 local terms energy: -211.069307 where: bonds (distance) C4'-P energy: -45.392 bonds (distance) P-C4' energy: -42.439 flat angles C4'-P-C4' energy: -44.058 flat angles P-C4'-P energy: -33.849 tors. eta vs tors. theta energy: -45.332 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -772.495497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.495497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.495497 (E_RNA) where: Base-Base interactions energy: -430.631 where: short stacking energy: -162.650 Base-Backbone interact. energy: -3.453 local terms energy: -212.411909 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -41.872 flat angles C4'-P-C4' energy: -43.529 flat angles P-C4'-P energy: -34.402 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: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -771.387311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.387311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.787311 (E_RNA) where: Base-Base interactions energy: -431.933 where: short stacking energy: -168.498 Base-Backbone interact. energy: -3.194 local terms energy: -206.660613 where: bonds (distance) C4'-P energy: -43.059 bonds (distance) P-C4' energy: -42.547 flat angles C4'-P-C4' energy: -41.014 flat angles P-C4'-P energy: -33.945 tors. eta vs tors. theta energy: -46.096 Dist. restrs. and SS energy: -129.600 (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: 78 Temperature: 1.200000 Total energy: -759.241896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.241896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.841896 (E_RNA) where: Base-Base interactions energy: -416.881 where: short stacking energy: -155.167 Base-Backbone interact. energy: -3.192 local terms energy: -207.769382 where: bonds (distance) C4'-P energy: -43.111 bonds (distance) P-C4' energy: -43.229 flat angles C4'-P-C4' energy: -41.936 flat angles P-C4'-P energy: -35.464 tors. eta vs tors. theta energy: -44.030 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: 8, replica: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -765.268302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.268302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.868302 (E_RNA) where: Base-Base interactions energy: -421.948 where: short stacking energy: -154.617 Base-Backbone interact. energy: -3.718 local terms energy: -208.202447 where: bonds (distance) C4'-P energy: -45.485 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -42.268 flat angles P-C4'-P energy: -32.977 tors. eta vs tors. theta energy: -43.624 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: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -750.669193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.669193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.269193 (E_RNA) where: Base-Base interactions energy: -411.315 where: short stacking energy: -163.241 Base-Backbone interact. energy: -2.935 local terms energy: -205.019153 where: bonds (distance) C4'-P energy: -42.210 bonds (distance) P-C4' energy: -37.336 flat angles C4'-P-C4' energy: -45.796 flat angles P-C4'-P energy: -31.795 tors. eta vs tors. theta energy: -47.881 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: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -744.652761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.652761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.052761 (E_RNA) where: Base-Base interactions energy: -405.804 where: short stacking energy: -151.553 Base-Backbone interact. energy: -3.019 local terms energy: -206.230058 where: bonds (distance) C4'-P energy: -44.057 bonds (distance) P-C4' energy: -43.219 flat angles C4'-P-C4' energy: -44.208 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -44.397 Dist. restrs. and SS energy: -129.600 (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: 79 Temperature: 0.900000 Total energy: -787.243860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.243860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.843860 (E_RNA) where: Base-Base interactions energy: -439.797 where: short stacking energy: -175.870 Base-Backbone interact. energy: -3.073 local terms energy: -212.973241 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -37.469 flat angles P-C4'-P energy: -35.017 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: 2, replica: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -772.182002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.182002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.782002 (E_RNA) where: Base-Base interactions energy: -421.568 where: short stacking energy: -168.299 Base-Backbone interact. energy: -3.119 local terms energy: -216.095707 where: bonds (distance) C4'-P energy: -47.628 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -44.000 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -45.940 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: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -776.133949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.133949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.533949 (E_RNA) where: Base-Base interactions energy: -435.282 where: short stacking energy: -168.625 Base-Backbone interact. energy: -3.055 local terms energy: -208.197325 where: bonds (distance) C4'-P energy: -46.002 bonds (distance) P-C4' energy: -44.099 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -33.609 tors. eta vs tors. theta energy: -45.423 Dist. restrs. and SS energy: -129.600 (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: 79 Temperature: 1.050000 Total energy: -766.771715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.771715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.771715 (E_RNA) where: Base-Base interactions energy: -427.159 where: short stacking energy: -160.387 Base-Backbone interact. energy: -2.955 local terms energy: -210.658340 where: bonds (distance) C4'-P energy: -43.843 bonds (distance) P-C4' energy: -40.372 flat angles C4'-P-C4' energy: -43.603 flat angles P-C4'-P energy: -36.596 tors. eta vs tors. theta energy: -46.245 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: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -772.324151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.324151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.324151 (E_RNA) where: Base-Base interactions energy: -432.700 where: short stacking energy: -165.147 Base-Backbone interact. energy: -3.016 local terms energy: -210.608521 where: bonds (distance) C4'-P energy: -43.231 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -33.868 tors. eta vs tors. theta energy: -46.023 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -764.211090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.211090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.811090 (E_RNA) where: Base-Base interactions energy: -414.401 where: short stacking energy: -156.206 Base-Backbone interact. energy: -3.757 local terms energy: -214.653420 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -42.295 flat angles P-C4'-P energy: -34.601 tors. eta vs tors. theta energy: -47.973 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: 7, replica: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -767.870243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.870243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.470243 (E_RNA) where: Base-Base interactions energy: -421.941 where: short stacking energy: -159.696 Base-Backbone interact. energy: -3.201 local terms energy: -211.328533 where: bonds (distance) C4'-P energy: -45.125 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -44.352 flat angles P-C4'-P energy: -33.462 tors. eta vs tors. theta energy: -46.831 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: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -763.573713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.573713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.973713 (E_RNA) where: Base-Base interactions energy: -416.619 where: short stacking energy: -164.243 Base-Backbone interact. energy: -2.424 local terms energy: -214.930916 where: bonds (distance) C4'-P energy: -48.178 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -32.470 tors. eta vs tors. theta energy: -45.427 Dist. restrs. and SS energy: -129.600 (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: 79 Temperature: 1.300000 Total energy: -762.411950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.411950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.011950 (E_RNA) where: Base-Base interactions energy: -417.424 where: short stacking energy: -164.231 Base-Backbone interact. energy: -4.618 local terms energy: -208.970071 where: bonds (distance) C4'-P energy: -42.493 bonds (distance) P-C4' energy: -41.149 flat angles C4'-P-C4' energy: -41.815 flat angles P-C4'-P energy: -33.743 tors. eta vs tors. theta energy: -49.770 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: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -752.152196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.152196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.552196 (E_RNA) where: Base-Base interactions energy: -410.046 where: short stacking energy: -160.053 Base-Backbone interact. energy: -3.255 local terms energy: -209.251492 where: bonds (distance) C4'-P energy: -47.819 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -40.784 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: -47.464 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: 1, replica: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -773.391292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.391292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.191292 (E_RNA) where: Base-Base interactions energy: -421.153 where: short stacking energy: -166.150 Base-Backbone interact. energy: -2.896 local terms energy: -216.143036 where: bonds (distance) C4'-P energy: -48.651 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -42.616 flat angles P-C4'-P energy: -33.604 tors. eta vs tors. theta energy: -48.659 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: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -783.318613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.318613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.918613 (E_RNA) where: Base-Base interactions energy: -432.082 where: short stacking energy: -169.928 Base-Backbone interact. energy: -3.852 local terms energy: -215.984477 where: bonds (distance) C4'-P energy: -44.015 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -44.734 flat angles P-C4'-P energy: -36.152 tors. eta vs tors. theta energy: -47.257 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: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -774.259808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.259808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.059808 (E_RNA) where: Base-Base interactions energy: -426.211 where: short stacking energy: -164.609 Base-Backbone interact. energy: -2.991 local terms energy: -211.857634 where: bonds (distance) C4'-P energy: -46.192 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -43.495 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -48.288 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: 4, replica: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -777.765741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.765741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.765741 (E_RNA) where: Base-Base interactions energy: -439.035 where: short stacking energy: -167.926 Base-Backbone interact. energy: -3.015 local terms energy: -209.715972 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -40.741 flat angles P-C4'-P energy: -31.545 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -776.683492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.683492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.683492 (E_RNA) where: Base-Base interactions energy: -428.444 where: short stacking energy: -170.871 Base-Backbone interact. energy: -3.123 local terms energy: -219.117379 where: bonds (distance) C4'-P energy: -47.786 bonds (distance) P-C4' energy: -44.403 flat angles C4'-P-C4' energy: -45.410 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -759.946279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.946279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.346279 (E_RNA) where: Base-Base interactions energy: -423.179 where: short stacking energy: -155.234 Base-Backbone interact. energy: -0.473 local terms energy: -206.694272 where: bonds (distance) C4'-P energy: -44.655 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -42.809 flat angles P-C4'-P energy: -32.885 tors. eta vs tors. theta energy: -41.599 Dist. restrs. and SS energy: -129.600 (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: 80 Temperature: 1.200000 Total energy: -761.421050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.421050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.021050 (E_RNA) where: Base-Base interactions energy: -412.994 where: short stacking energy: -157.189 Base-Backbone interact. energy: -3.310 local terms energy: -213.717483 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -43.366 flat angles P-C4'-P energy: -34.423 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: -131.400 (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: 80 Temperature: 1.250000 Total energy: -753.788685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.788685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.188685 (E_RNA) where: Base-Base interactions energy: -420.946 where: short stacking energy: -166.875 Base-Backbone interact. energy: -3.082 local terms energy: -200.160251 where: bonds (distance) C4'-P energy: -44.053 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -42.256 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: -129.600 (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: 80 Temperature: 1.300000 Total energy: -750.639228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.639228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.239228 (E_RNA) where: Base-Base interactions energy: -408.270 where: short stacking energy: -153.126 Base-Backbone interact. energy: -3.034 local terms energy: -207.935166 where: bonds (distance) C4'-P energy: -47.794 bonds (distance) P-C4' energy: -38.620 flat angles C4'-P-C4' energy: -42.374 flat angles P-C4'-P energy: -35.399 tors. eta vs tors. theta energy: -43.747 Dist. restrs. and SS energy: -131.400 (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: 80 Temperature: 1.350000 Total energy: -740.400430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.400430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.000430 (E_RNA) where: Base-Base interactions energy: -404.642 where: short stacking energy: -153.073 Base-Backbone interact. energy: -3.019 local terms energy: -201.339754 where: bonds (distance) C4'-P energy: -41.986 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -43.113 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -42.313 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: 1, replica: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -774.772760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.772760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.372760 (E_RNA) where: Base-Base interactions energy: -424.917 where: short stacking energy: -167.865 Base-Backbone interact. energy: -3.527 local terms energy: -214.928640 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -45.182 flat angles P-C4'-P energy: -32.788 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: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -782.678051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.678051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.278051 (E_RNA) where: Base-Base interactions energy: -434.914 where: short stacking energy: -166.978 Base-Backbone interact. energy: -2.856 local terms energy: -213.507687 where: bonds (distance) C4'-P energy: -46.404 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -41.139 flat angles P-C4'-P energy: -32.611 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: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -780.356420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.356420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.156420 (E_RNA) where: Base-Base interactions energy: -428.139 where: short stacking energy: -161.887 Base-Backbone interact. energy: -2.695 local terms energy: -216.322514 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -45.279 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -47.914 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: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -775.078715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.078715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.078715 (E_RNA) where: Base-Base interactions energy: -434.362 where: short stacking energy: -166.636 Base-Backbone interact. energy: -3.179 local terms energy: -211.537713 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -41.657 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -44.840 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -764.585232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.585232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.185232 (E_RNA) where: Base-Base interactions energy: -419.290 where: short stacking energy: -161.939 Base-Backbone interact. energy: -3.147 local terms energy: -210.747614 where: bonds (distance) C4'-P energy: -43.359 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -45.794 flat angles P-C4'-P energy: -30.538 tors. eta vs tors. theta energy: -46.675 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: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -767.975166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.975166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.775166 (E_RNA) where: Base-Base interactions energy: -425.672 where: short stacking energy: -159.925 Base-Backbone interact. energy: -2.537 local terms energy: -206.566020 where: bonds (distance) C4'-P energy: -44.449 bonds (distance) P-C4' energy: -42.229 flat angles C4'-P-C4' energy: -42.143 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -44.178 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: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -757.611960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.611960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.811960 (E_RNA) where: Base-Base interactions energy: -420.084 where: short stacking energy: -161.494 Base-Backbone interact. energy: -1.841 local terms energy: -207.886684 where: bonds (distance) C4'-P energy: -48.018 bonds (distance) P-C4' energy: -42.578 flat angles C4'-P-C4' energy: -41.918 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -42.531 Dist. restrs. and SS energy: -127.800 (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: 81 Temperature: 1.250000 Total energy: -742.550954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.550954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.950954 (E_RNA) where: Base-Base interactions energy: -408.978 where: short stacking energy: -158.491 Base-Backbone interact. energy: -3.363 local terms energy: -200.609738 where: bonds (distance) C4'-P energy: -43.100 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -44.365 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -41.246 Dist. restrs. and SS energy: -129.600 (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: 81 Temperature: 1.300000 Total energy: -751.626472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.626472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.426472 (E_RNA) where: Base-Base interactions energy: -407.381 where: short stacking energy: -158.307 Base-Backbone interact. energy: -3.555 local terms energy: -216.490660 where: bonds (distance) C4'-P energy: -46.392 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -45.008 flat angles P-C4'-P energy: -35.337 tors. eta vs tors. theta energy: -44.520 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -745.483892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.483892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.883892 (E_RNA) where: Base-Base interactions energy: -410.880 where: short stacking energy: -154.232 Base-Backbone interact. energy: -2.443 local terms energy: -202.560440 where: bonds (distance) C4'-P energy: -46.382 bonds (distance) P-C4' energy: -41.320 flat angles C4'-P-C4' energy: -41.480 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -42.599 Dist. restrs. and SS energy: -129.600 (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: 82 Temperature: 0.900000 Total energy: -787.911209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.911209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.511209 (E_RNA) where: Base-Base interactions energy: -439.722 where: short stacking energy: -175.278 Base-Backbone interact. energy: -2.949 local terms energy: -213.840179 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -42.645 flat angles C4'-P-C4' energy: -45.068 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: -131.400 (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: 82 Temperature: 0.950000 Total energy: -776.740289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.740289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.140289 (E_RNA) where: Base-Base interactions energy: -433.748 where: short stacking energy: -163.024 Base-Backbone interact. energy: -2.961 local terms energy: -210.431396 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -32.650 tors. eta vs tors. theta energy: -47.371 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: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -785.668404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.668404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.468404 (E_RNA) where: Base-Base interactions energy: -437.195 where: short stacking energy: -170.953 Base-Backbone interact. energy: -2.940 local terms energy: -212.333544 where: bonds (distance) C4'-P energy: -45.253 bonds (distance) P-C4' energy: -40.214 flat angles C4'-P-C4' energy: -45.118 flat angles P-C4'-P energy: -34.030 tors. eta vs tors. theta energy: -47.720 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: 4, replica: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -770.567501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.567501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.567501 (E_RNA) where: Base-Base interactions energy: -430.698 where: short stacking energy: -164.422 Base-Backbone interact. energy: -3.165 local terms energy: -210.704523 where: bonds (distance) C4'-P energy: -44.152 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -42.212 flat angles P-C4'-P energy: -33.490 tors. eta vs tors. theta energy: -46.790 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -770.008036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.008036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.608036 (E_RNA) where: Base-Base interactions energy: -422.540 where: short stacking energy: -158.544 Base-Backbone interact. energy: -3.243 local terms energy: -212.825262 where: bonds (distance) C4'-P energy: -45.144 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -43.017 flat angles P-C4'-P energy: -35.042 tors. eta vs tors. theta energy: -46.274 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: 6, replica: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -769.464469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.464469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.264469 (E_RNA) where: Base-Base interactions energy: -425.866 where: short stacking energy: -166.784 Base-Backbone interact. energy: -2.975 local terms energy: -207.423295 where: bonds (distance) C4'-P energy: -46.502 bonds (distance) P-C4' energy: -44.102 flat angles C4'-P-C4' energy: -40.266 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -45.140 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: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -754.432940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.432940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.232940 (E_RNA) where: Base-Base interactions energy: -408.231 where: short stacking energy: -158.805 Base-Backbone interact. energy: -3.108 local terms energy: -209.893291 where: bonds (distance) C4'-P energy: -44.183 bonds (distance) P-C4' energy: -41.947 flat angles C4'-P-C4' energy: -43.098 flat angles P-C4'-P energy: -32.842 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: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -752.920586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.920586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.520586 (E_RNA) where: Base-Base interactions energy: -413.010 where: short stacking energy: -159.302 Base-Backbone interact. energy: -2.940 local terms energy: -205.570233 where: bonds (distance) C4'-P energy: -44.032 bonds (distance) P-C4' energy: -43.101 flat angles C4'-P-C4' energy: -41.475 flat angles P-C4'-P energy: -31.471 tors. eta vs tors. theta energy: -45.493 Dist. restrs. and SS energy: -131.400 (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: 82 Temperature: 1.300000 Total energy: -750.823052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.823052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.023052 (E_RNA) where: Base-Base interactions energy: -410.113 where: short stacking energy: -162.191 Base-Backbone interact. energy: -3.246 local terms energy: -209.663167 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -42.350 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: -50.581 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: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -752.560611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.560611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.760611 (E_RNA) where: Base-Base interactions energy: -412.404 where: short stacking energy: -164.851 Base-Backbone interact. energy: -2.974 local terms energy: -209.382020 where: bonds (distance) C4'-P energy: -47.496 bonds (distance) P-C4' energy: -41.114 flat angles C4'-P-C4' energy: -42.845 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: -44.970 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: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -783.881023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.881023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.481023 (E_RNA) where: Base-Base interactions energy: -433.328 where: short stacking energy: -173.437 Base-Backbone interact. energy: -2.893 local terms energy: -216.259941 where: bonds (distance) C4'-P energy: -42.429 bonds (distance) P-C4' energy: -42.805 flat angles C4'-P-C4' energy: -45.664 flat angles P-C4'-P energy: -36.205 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: -131.400 (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: 83 Temperature: 0.950000 Total energy: -785.751847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.751847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.551847 (E_RNA) where: Base-Base interactions energy: -433.209 where: short stacking energy: -172.081 Base-Backbone interact. energy: -3.001 local terms energy: -216.341641 where: bonds (distance) C4'-P energy: -47.475 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -45.840 flat angles P-C4'-P energy: -30.049 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: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -773.544573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.544573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.944573 (E_RNA) where: Base-Base interactions energy: -420.596 where: short stacking energy: -162.831 Base-Backbone interact. energy: -6.561 local terms energy: -216.787220 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: -129.600 (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: 83 Temperature: 1.050000 Total energy: -773.394583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.394583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.994583 (E_RNA) where: Base-Base interactions energy: -430.087 where: short stacking energy: -161.173 Base-Backbone interact. energy: -2.940 local terms energy: -208.966972 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -44.102 flat angles C4'-P-C4' energy: -39.668 flat angles P-C4'-P energy: -33.072 tors. eta vs tors. theta energy: -46.458 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: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -768.583051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.583051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.183051 (E_RNA) where: Base-Base interactions energy: -425.758 where: short stacking energy: -165.373 Base-Backbone interact. energy: -3.127 local terms energy: -208.297364 where: bonds (distance) C4'-P energy: -47.509 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -40.218 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -45.389 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: 6, replica: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -773.357258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.357258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.957258 (E_RNA) where: Base-Base interactions energy: -425.784 where: short stacking energy: -162.610 Base-Backbone interact. energy: -3.272 local terms energy: -212.901381 where: bonds (distance) C4'-P energy: -46.859 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -39.981 flat angles P-C4'-P energy: -33.185 tors. eta vs tors. theta energy: -49.228 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: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -753.882320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.882320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.682320 (E_RNA) where: Base-Base interactions energy: -409.582 where: short stacking energy: -160.414 Base-Backbone interact. energy: -2.940 local terms energy: -208.159733 where: bonds (distance) C4'-P energy: -43.849 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -45.652 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -42.898 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: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -756.764002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.764002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.964002 (E_RNA) where: Base-Base interactions energy: -413.981 where: short stacking energy: -161.037 Base-Backbone interact. energy: -3.026 local terms energy: -211.957314 where: bonds (distance) C4'-P energy: -45.758 bonds (distance) P-C4' energy: -41.566 flat angles C4'-P-C4' energy: -45.705 flat angles P-C4'-P energy: -33.003 tors. eta vs tors. theta energy: -45.925 Dist. restrs. and SS energy: -127.800 (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: 83 Temperature: 1.300000 Total energy: -757.763174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.763174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.563174 (E_RNA) where: Base-Base interactions energy: -416.003 where: short stacking energy: -165.181 Base-Backbone interact. energy: -2.965 local terms energy: -205.595184 where: bonds (distance) C4'-P energy: -44.370 bonds (distance) P-C4' energy: -43.288 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -43.937 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: 10, replica: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -743.672754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.672754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.672754 (E_RNA) where: Base-Base interactions energy: -414.289 where: short stacking energy: -157.256 Base-Backbone interact. energy: 0.933 local terms energy: -204.316649 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -39.463 flat angles C4'-P-C4' energy: -44.019 flat angles P-C4'-P energy: -33.895 tors. eta vs tors. theta energy: -44.230 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -788.375984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.375984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.975984 (E_RNA) where: Base-Base interactions energy: -437.238 where: short stacking energy: -170.969 Base-Backbone interact. energy: -2.932 local terms energy: -216.805580 where: bonds (distance) C4'-P energy: -46.060 bonds (distance) P-C4' energy: -42.886 flat angles C4'-P-C4' energy: -43.485 flat angles P-C4'-P energy: -36.194 tors. eta vs tors. theta energy: -48.180 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: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -775.952992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.952992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.552992 (E_RNA) where: Base-Base interactions energy: -427.669 where: short stacking energy: -161.683 Base-Backbone interact. energy: -3.363 local terms energy: -213.520989 where: bonds (distance) C4'-P energy: -46.382 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -41.987 flat angles P-C4'-P energy: -33.545 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: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -771.569415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.569415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.369415 (E_RNA) where: Base-Base interactions energy: -425.013 where: short stacking energy: -161.910 Base-Backbone interact. energy: -1.586 local terms energy: -211.770499 where: bonds (distance) C4'-P energy: -46.338 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -42.985 flat angles P-C4'-P energy: -31.782 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: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -758.378324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.378324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.178324 (E_RNA) where: Base-Base interactions energy: -412.173 where: short stacking energy: -156.638 Base-Backbone interact. energy: -3.638 local terms energy: -209.367370 where: bonds (distance) C4'-P energy: -44.958 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -43.866 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -43.863 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: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -776.404440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.404440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.804440 (E_RNA) where: Base-Base interactions energy: -431.798 where: short stacking energy: -164.831 Base-Backbone interact. energy: -4.045 local terms energy: -210.960608 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -43.887 flat angles C4'-P-C4' energy: -43.519 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: -129.600 (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: 84 Temperature: 1.150000 Total energy: -770.840593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.840593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.640593 (E_RNA) where: Base-Base interactions energy: -420.156 where: short stacking energy: -158.541 Base-Backbone interact. energy: -2.941 local terms energy: -214.543758 where: bonds (distance) C4'-P energy: -46.432 bonds (distance) P-C4' energy: -41.750 flat angles C4'-P-C4' energy: -42.922 flat angles P-C4'-P energy: -33.387 tors. eta vs tors. theta energy: -50.053 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: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -756.064663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.064663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.264663 (E_RNA) where: Base-Base interactions energy: -419.878 where: short stacking energy: -159.117 Base-Backbone interact. energy: -3.088 local terms energy: -205.298662 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -42.660 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -45.134 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: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -742.885847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.885847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.085847 (E_RNA) where: Base-Base interactions energy: -405.082 where: short stacking energy: -155.901 Base-Backbone interact. energy: -2.909 local terms energy: -207.094583 where: bonds (distance) C4'-P energy: -45.980 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -43.617 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -40.933 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: 9, replica: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -747.172843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.172843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.772843 (E_RNA) where: Base-Base interactions energy: -413.328 where: short stacking energy: -153.019 Base-Backbone interact. energy: -2.540 local terms energy: -199.904786 where: bonds (distance) C4'-P energy: -46.465 bonds (distance) P-C4' energy: -37.370 flat angles C4'-P-C4' energy: -40.877 flat angles P-C4'-P energy: -31.231 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: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -753.032838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.032838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.632838 (E_RNA) where: Base-Base interactions energy: -414.801 where: short stacking energy: -157.693 Base-Backbone interact. energy: -2.875 local terms energy: -203.956875 where: bonds (distance) C4'-P energy: -43.634 bonds (distance) P-C4' energy: -42.146 flat angles C4'-P-C4' energy: -44.028 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -46.475 Dist. restrs. and SS energy: -131.400 (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: 85 Temperature: 0.900000 Total energy: -782.805957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.805957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.405957 (E_RNA) where: Base-Base interactions energy: -436.923 where: short stacking energy: -172.007 Base-Backbone interact. energy: -3.042 local terms energy: -211.441871 where: bonds (distance) C4'-P energy: -45.923 bonds (distance) P-C4' energy: -40.623 flat angles C4'-P-C4' energy: -46.773 flat angles P-C4'-P energy: -30.734 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: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -783.945668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.945668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.545668 (E_RNA) where: Base-Base interactions energy: -433.714 where: short stacking energy: -167.603 Base-Backbone interact. energy: -3.483 local terms energy: -215.348456 where: bonds (distance) C4'-P energy: -47.575 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -42.283 flat angles P-C4'-P energy: -36.226 tors. eta vs tors. theta energy: -45.716 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: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -777.350803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.350803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.950803 (E_RNA) where: Base-Base interactions energy: -432.562 where: short stacking energy: -165.910 Base-Backbone interact. energy: -3.184 local terms energy: -210.204542 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -43.008 flat angles C4'-P-C4' energy: -42.090 flat angles P-C4'-P energy: -33.730 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: -131.400 (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: 85 Temperature: 1.050000 Total energy: -771.641467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.641467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.041467 (E_RNA) where: Base-Base interactions energy: -425.602 where: short stacking energy: -162.618 Base-Backbone interact. energy: -3.910 local terms energy: -212.529763 where: bonds (distance) C4'-P energy: -48.411 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -41.149 flat angles P-C4'-P energy: -33.594 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: -129.600 (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: 85 Temperature: 1.100000 Total energy: -766.488972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.488972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.888972 (E_RNA) where: Base-Base interactions energy: -421.937 where: short stacking energy: -163.233 Base-Backbone interact. energy: -3.854 local terms energy: -211.097957 where: bonds (distance) C4'-P energy: -41.476 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -46.277 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: -129.600 (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: 85 Temperature: 1.150000 Total energy: -762.417179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.417179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.017179 (E_RNA) where: Base-Base interactions energy: -418.083 where: short stacking energy: -163.016 Base-Backbone interact. energy: -3.041 local terms energy: -209.892847 where: bonds (distance) C4'-P energy: -44.821 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -45.289 Dist. restrs. and SS energy: -131.400 (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: 85 Temperature: 1.200000 Total energy: -758.852464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.852464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.052464 (E_RNA) where: Base-Base interactions energy: -414.905 where: short stacking energy: -162.547 Base-Backbone interact. energy: -3.023 local terms energy: -213.124436 where: bonds (distance) C4'-P energy: -45.791 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -32.402 tors. eta vs tors. theta energy: -47.386 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: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -766.087014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.087014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.687014 (E_RNA) where: Base-Base interactions energy: -425.931 where: short stacking energy: -159.616 Base-Backbone interact. energy: -0.732 local terms energy: -208.023294 where: bonds (distance) C4'-P energy: -47.240 bonds (distance) P-C4' energy: -41.126 flat angles C4'-P-C4' energy: -41.626 flat angles P-C4'-P energy: -32.673 tors. eta vs tors. theta energy: -45.359 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: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -755.194202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.194202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.794202 (E_RNA) where: Base-Base interactions energy: -408.930 where: short stacking energy: -160.337 Base-Backbone interact. energy: -3.035 local terms energy: -211.829229 where: bonds (distance) C4'-P energy: -44.957 bonds (distance) P-C4' energy: -41.854 flat angles C4'-P-C4' energy: -45.617 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -46.343 Dist. restrs. and SS energy: -131.400 (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: 85 Temperature: 1.350000 Total energy: -735.852256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.852256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.652256 (E_RNA) where: Base-Base interactions energy: -395.425 where: short stacking energy: -149.168 Base-Backbone interact. energy: -2.925 local terms energy: -204.302514 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -42.226 flat angles C4'-P-C4' energy: -42.533 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -43.995 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: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -792.906354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.906354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.506354 (E_RNA) where: Base-Base interactions energy: -443.243 where: short stacking energy: -172.693 Base-Backbone interact. energy: -2.992 local terms energy: -215.270917 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -41.640 flat angles P-C4'-P energy: -36.166 tors. eta vs tors. theta energy: -48.722 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: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -776.731599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.731599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.531599 (E_RNA) where: Base-Base interactions energy: -426.627 where: short stacking energy: -167.030 Base-Backbone interact. energy: -3.008 local terms energy: -213.896382 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -41.946 flat angles P-C4'-P energy: -35.163 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: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -783.277485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.277485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.877485 (E_RNA) where: Base-Base interactions energy: -431.117 where: short stacking energy: -169.667 Base-Backbone interact. energy: -2.900 local terms energy: -217.860957 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -44.968 flat angles P-C4'-P energy: -33.962 tors. eta vs tors. theta energy: -48.691 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: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -774.522865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.522865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.122865 (E_RNA) where: Base-Base interactions energy: -429.367 where: short stacking energy: -163.962 Base-Backbone interact. energy: -2.985 local terms energy: -210.770943 where: bonds (distance) C4'-P energy: -42.362 bonds (distance) P-C4' energy: -41.171 flat angles C4'-P-C4' energy: -43.698 flat angles P-C4'-P energy: -35.896 tors. eta vs tors. theta energy: -47.644 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: 5, replica: 10 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -759.119751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.119751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.919751 (E_RNA) where: Base-Base interactions energy: -411.395 where: short stacking energy: -155.235 Base-Backbone interact. energy: -2.966 local terms energy: -211.559549 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -43.558 flat angles P-C4'-P energy: -30.755 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: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -751.471538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.471538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.671538 (E_RNA) where: Base-Base interactions energy: -409.406 where: short stacking energy: -151.378 Base-Backbone interact. energy: -3.255 local terms energy: -211.010479 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -44.330 flat angles P-C4'-P energy: -34.729 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: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -756.996660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.996660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.596660 (E_RNA) where: Base-Base interactions energy: -412.858 where: short stacking energy: -165.908 Base-Backbone interact. energy: -2.920 local terms energy: -209.818090 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -41.841 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -44.538 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: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -751.326239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.326239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.926239 (E_RNA) where: Base-Base interactions energy: -410.014 where: short stacking energy: -152.121 Base-Backbone interact. energy: -3.016 local terms energy: -206.896128 where: bonds (distance) C4'-P energy: -45.939 bonds (distance) P-C4' energy: -39.844 flat angles C4'-P-C4' energy: -43.958 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -43.878 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: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -754.715189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.715189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.515189 (E_RNA) where: Base-Base interactions energy: -412.092 where: short stacking energy: -158.108 Base-Backbone interact. energy: -3.311 local terms energy: -206.111419 where: bonds (distance) C4'-P energy: -43.985 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -40.199 flat angles P-C4'-P energy: -30.344 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: -133.200 (S_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: 86 Temperature: 1.350000 Total energy: -750.078590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.078590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.478590 (E_RNA) where: Base-Base interactions energy: -406.297 where: short stacking energy: -156.781 Base-Backbone interact. energy: -3.120 local terms energy: -211.061365 where: bonds (distance) C4'-P energy: -41.655 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -44.183 flat angles P-C4'-P energy: -35.102 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: -129.600 (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: 87 Temperature: 0.900000 Total energy: -782.078111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.078111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.678111 (E_RNA) where: Base-Base interactions energy: -433.174 where: short stacking energy: -161.764 Base-Backbone interact. energy: -2.713 local terms energy: -214.791241 where: bonds (distance) C4'-P energy: -47.232 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -43.921 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -47.482 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: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -775.277633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.277633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.077633 (E_RNA) where: Base-Base interactions energy: -426.641 where: short stacking energy: -159.886 Base-Backbone interact. energy: -3.581 local terms energy: -211.855377 where: bonds (distance) C4'-P energy: -41.325 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -43.783 flat angles P-C4'-P energy: -33.846 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: 3, replica: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -775.895441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.895441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.295441 (E_RNA) where: Base-Base interactions energy: -429.841 where: short stacking energy: -166.641 Base-Backbone interact. energy: -3.252 local terms energy: -213.202655 where: bonds (distance) C4'-P energy: -45.882 bonds (distance) P-C4' energy: -42.291 flat angles C4'-P-C4' energy: -44.181 flat angles P-C4'-P energy: -32.385 tors. eta vs tors. theta energy: -48.464 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: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -769.543549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.543549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.343549 (E_RNA) where: Base-Base interactions energy: -421.292 where: short stacking energy: -164.986 Base-Backbone interact. energy: -2.965 local terms energy: -212.086552 where: bonds (distance) C4'-P energy: -47.550 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -43.002 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -46.117 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: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -767.182839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.182839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.782839 (E_RNA) where: Base-Base interactions energy: -419.554 where: short stacking energy: -155.405 Base-Backbone interact. energy: -4.108 local terms energy: -212.120598 where: bonds (distance) C4'-P energy: -49.061 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -44.030 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -45.835 Dist. restrs. and SS energy: -131.400 (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: 87 Temperature: 1.150000 Total energy: -756.916795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.916795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.716795 (E_RNA) where: Base-Base interactions energy: -417.557 where: short stacking energy: -157.356 Base-Backbone interact. energy: -3.161 local terms energy: -202.998193 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -39.457 flat angles P-C4'-P energy: -29.868 tors. eta vs tors. theta energy: -45.720 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: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -755.380610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.380610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.380610 (E_RNA) where: Base-Base interactions energy: -413.129 where: short stacking energy: -158.322 Base-Backbone interact. energy: -3.397 local terms energy: -212.854721 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -41.844 flat angles C4'-P-C4' energy: -45.554 flat angles P-C4'-P energy: -34.988 tors. eta vs tors. theta energy: -44.563 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -760.062751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.062751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.862751 (E_RNA) where: Base-Base interactions energy: -415.906 where: short stacking energy: -156.316 Base-Backbone interact. energy: -4.113 local terms energy: -206.844150 where: bonds (distance) C4'-P energy: -46.395 bonds (distance) P-C4' energy: -42.362 flat angles C4'-P-C4' energy: -38.635 flat angles P-C4'-P energy: -34.491 tors. eta vs tors. theta energy: -44.961 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: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -761.378388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.378388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.978388 (E_RNA) where: Base-Base interactions energy: -422.308 where: short stacking energy: -161.195 Base-Backbone interact. energy: -2.866 local terms energy: -204.804592 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -42.624 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -45.804 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: 10, replica: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -757.640536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.640536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.640536 (E_RNA) where: Base-Base interactions energy: -416.257 where: short stacking energy: -157.728 Base-Backbone interact. energy: -2.993 local terms energy: -212.390659 where: bonds (distance) C4'-P energy: -46.880 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -44.374 flat angles P-C4'-P energy: -33.835 tors. eta vs tors. theta energy: -44.932 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -779.773077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.773077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.573077 (E_RNA) where: Base-Base interactions energy: -428.078 where: short stacking energy: -163.933 Base-Backbone interact. energy: -3.337 local terms energy: -215.157608 where: bonds (distance) C4'-P energy: -47.679 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -43.137 flat angles P-C4'-P energy: -32.739 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: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -793.490156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.490156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.090156 (E_RNA) where: Base-Base interactions energy: -443.169 where: short stacking energy: -174.104 Base-Backbone interact. energy: -3.210 local terms energy: -215.710405 where: bonds (distance) C4'-P energy: -44.893 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -43.132 flat angles P-C4'-P energy: -35.160 tors. eta vs tors. theta energy: -48.685 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: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -778.482251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.482251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.482251 (E_RNA) where: Base-Base interactions energy: -436.802 where: short stacking energy: -169.394 Base-Backbone interact. energy: -2.972 local terms energy: -212.707737 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -44.463 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -45.302 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -779.724289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.724289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.324289 (E_RNA) where: Base-Base interactions energy: -428.525 where: short stacking energy: -167.665 Base-Backbone interact. energy: -3.244 local terms energy: -216.556064 where: bonds (distance) C4'-P energy: -45.869 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -46.273 flat angles P-C4'-P energy: -31.745 tors. eta vs tors. theta energy: -49.124 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: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -768.914758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.914758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.514758 (E_RNA) where: Base-Base interactions energy: -427.184 where: short stacking energy: -164.752 Base-Backbone interact. energy: -3.176 local terms energy: -207.154233 where: bonds (distance) C4'-P energy: -47.736 bonds (distance) P-C4' energy: -41.456 flat angles C4'-P-C4' energy: -42.364 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: -131.400 (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: 88 Temperature: 1.150000 Total energy: -767.649187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.649187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.249187 (E_RNA) where: Base-Base interactions energy: -425.027 where: short stacking energy: -164.520 Base-Backbone interact. energy: -2.953 local terms energy: -208.269299 where: bonds (distance) C4'-P energy: -45.311 bonds (distance) P-C4' energy: -40.814 flat angles C4'-P-C4' energy: -42.705 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: -131.400 (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: 88 Temperature: 1.200000 Total energy: -772.629151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.629151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.029151 (E_RNA) where: Base-Base interactions energy: -429.446 where: short stacking energy: -166.196 Base-Backbone interact. energy: -2.917 local terms energy: -210.666224 where: bonds (distance) C4'-P energy: -45.524 bonds (distance) P-C4' energy: -42.507 flat angles C4'-P-C4' energy: -43.516 flat angles P-C4'-P energy: -31.964 tors. eta vs tors. theta energy: -47.155 Dist. restrs. and SS energy: -129.600 (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: 88 Temperature: 1.250000 Total energy: -757.494560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.494560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.694560 (E_RNA) where: Base-Base interactions energy: -424.424 where: short stacking energy: -170.890 Base-Backbone interact. energy: -2.340 local terms energy: -202.930590 where: bonds (distance) C4'-P energy: -41.687 bonds (distance) P-C4' energy: -39.890 flat angles C4'-P-C4' energy: -43.488 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -44.756 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: 9, replica: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -768.652018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.652018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.252018 (E_RNA) where: Base-Base interactions energy: -425.358 where: short stacking energy: -164.602 Base-Backbone interact. energy: -2.663 local terms energy: -209.230854 where: bonds (distance) C4'-P energy: -44.851 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -41.857 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -45.419 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: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -750.577710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.577710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.177710 (E_RNA) where: Base-Base interactions energy: -408.797 where: short stacking energy: -157.298 Base-Backbone interact. energy: -3.182 local terms energy: -207.198629 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -33.020 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: -131.400 (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: 89 Temperature: 0.900000 Total energy: -782.705839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.705839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.505839 (E_RNA) where: Base-Base interactions energy: -429.462 where: short stacking energy: -165.608 Base-Backbone interact. energy: -3.509 local terms energy: -216.534439 where: bonds (distance) C4'-P energy: -43.270 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -43.175 flat angles P-C4'-P energy: -34.374 tors. eta vs tors. theta energy: -51.183 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: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -772.124158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.124158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.724158 (E_RNA) where: Base-Base interactions energy: -425.076 where: short stacking energy: -165.629 Base-Backbone interact. energy: -3.040 local terms energy: -212.608669 where: bonds (distance) C4'-P energy: -45.746 bonds (distance) P-C4' energy: -40.967 flat angles C4'-P-C4' energy: -44.433 flat angles P-C4'-P energy: -35.515 tors. eta vs tors. theta energy: -45.947 Dist. restrs. and SS energy: -131.400 (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: 89 Temperature: 1.000000 Total energy: -790.305816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.305816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.905816 (E_RNA) where: Base-Base interactions energy: -439.538 where: short stacking energy: -169.252 Base-Backbone interact. energy: -3.032 local terms energy: -216.336330 where: bonds (distance) C4'-P energy: -47.186 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -40.360 flat angles P-C4'-P energy: -35.094 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: -131.400 (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: 89 Temperature: 1.050000 Total energy: -774.245104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.245104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.845104 (E_RNA) where: Base-Base interactions energy: -429.284 where: short stacking energy: -169.102 Base-Backbone interact. energy: -2.190 local terms energy: -211.370661 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -40.738 flat angles P-C4'-P energy: -33.325 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: 5, replica: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -776.343246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.343246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.943246 (E_RNA) where: Base-Base interactions energy: -433.068 where: short stacking energy: -161.950 Base-Backbone interact. energy: -1.704 local terms energy: -210.170935 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -45.817 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: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -773.909847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.909847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.509847 (E_RNA) where: Base-Base interactions energy: -431.207 where: short stacking energy: -169.386 Base-Backbone interact. energy: -2.983 local terms energy: -208.320582 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -43.974 flat angles P-C4'-P energy: -31.928 tors. eta vs tors. theta energy: -46.968 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: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -757.572623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.572623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.972623 (E_RNA) where: Base-Base interactions energy: -414.084 where: short stacking energy: -155.657 Base-Backbone interact. energy: -2.895 local terms energy: -210.993415 where: bonds (distance) C4'-P energy: -46.222 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -43.989 flat angles P-C4'-P energy: -31.392 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: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -761.866907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.866907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.466907 (E_RNA) where: Base-Base interactions energy: -425.968 where: short stacking energy: -160.129 Base-Backbone interact. energy: -2.838 local terms energy: -201.661322 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -41.326 flat angles C4'-P-C4' energy: -41.344 flat angles P-C4'-P energy: -32.136 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: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -750.700193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.700193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.100193 (E_RNA) where: Base-Base interactions energy: -411.293 where: short stacking energy: -155.386 Base-Backbone interact. energy: -3.035 local terms energy: -206.772135 where: bonds (distance) C4'-P energy: -42.012 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -43.281 flat angles P-C4'-P energy: -35.803 tors. eta vs tors. theta energy: -41.362 Dist. restrs. and SS energy: -129.600 (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: 89 Temperature: 1.350000 Total energy: -757.663672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.663672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.263672 (E_RNA) where: Base-Base interactions energy: -422.404 where: short stacking energy: -160.624 Base-Backbone interact. energy: -3.074 local terms energy: -200.786039 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -39.667 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: -131.400 (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: 90 Temperature: 0.900000 Total energy: -774.438622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.438622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.638622 (E_RNA) where: Base-Base interactions energy: -427.583 where: short stacking energy: -170.500 Base-Backbone interact. energy: -2.926 local terms energy: -216.130177 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -44.038 flat angles C4'-P-C4' energy: -45.490 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -49.296 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: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -778.061518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.061518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.661518 (E_RNA) where: Base-Base interactions energy: -431.611 where: short stacking energy: -166.588 Base-Backbone interact. energy: -3.234 local terms energy: -211.816888 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -42.150 flat angles P-C4'-P energy: -32.721 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: 3, replica: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -784.730079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.730079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.330079 (E_RNA) where: Base-Base interactions energy: -437.815 where: short stacking energy: -173.500 Base-Backbone interact. energy: -3.282 local terms energy: -212.234012 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -44.592 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: -131.400 (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: 90 Temperature: 1.050000 Total energy: -783.194887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.194887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.794887 (E_RNA) where: Base-Base interactions energy: -435.224 where: short stacking energy: -170.596 Base-Backbone interact. energy: -2.966 local terms energy: -213.605139 where: bonds (distance) C4'-P energy: -46.196 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -42.453 flat angles P-C4'-P energy: -33.762 tors. eta vs tors. theta energy: -47.754 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: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -779.933316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.933316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.533316 (E_RNA) where: Base-Base interactions energy: -435.738 where: short stacking energy: -163.719 Base-Backbone interact. energy: -3.316 local terms energy: -209.479597 where: bonds (distance) C4'-P energy: -44.709 bonds (distance) P-C4' energy: -42.650 flat angles C4'-P-C4' energy: -39.547 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -49.513 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: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -774.464580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.464580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.264580 (E_RNA) where: Base-Base interactions energy: -425.150 where: short stacking energy: -160.947 Base-Backbone interact. energy: -2.528 local terms energy: -213.586350 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -46.883 flat angles P-C4'-P energy: -34.937 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: 7, replica: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -759.841856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.841856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.241856 (E_RNA) where: Base-Base interactions energy: -414.116 where: short stacking energy: -160.249 Base-Backbone interact. energy: -3.062 local terms energy: -213.063988 where: bonds (distance) C4'-P energy: -44.815 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -47.758 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: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -758.879827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.879827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.079827 (E_RNA) where: Base-Base interactions energy: -417.525 where: short stacking energy: -162.709 Base-Backbone interact. energy: -3.159 local terms energy: -210.395686 where: bonds (distance) C4'-P energy: -46.048 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -41.738 flat angles P-C4'-P energy: -33.991 tors. eta vs tors. theta energy: -44.710 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: 9, replica: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -768.399411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.399411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.999411 (E_RNA) where: Base-Base interactions energy: -434.086 where: short stacking energy: -161.144 Base-Backbone interact. energy: -3.522 local terms energy: -199.391945 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -41.421 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -33.889 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: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -753.847003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.847003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.247003 (E_RNA) where: Base-Base interactions energy: -412.584 where: short stacking energy: -153.859 Base-Backbone interact. energy: -3.458 local terms energy: -208.205067 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -34.109 tors. eta vs tors. theta energy: -44.913 Dist. restrs. and SS energy: -129.600 (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: 91 Temperature: 0.900000 Total energy: -778.819675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.819675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.019675 (E_RNA) where: Base-Base interactions energy: -431.618 where: short stacking energy: -163.691 Base-Backbone interact. energy: -2.563 local terms energy: -216.838747 where: bonds (distance) C4'-P energy: -47.703 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -45.402 flat angles P-C4'-P energy: -29.409 tors. eta vs tors. theta energy: -49.603 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: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -791.190488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.190488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.790488 (E_RNA) where: Base-Base interactions energy: -441.245 where: short stacking energy: -171.569 Base-Backbone interact. energy: -1.959 local terms energy: -216.587190 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -33.632 tors. eta vs tors. theta energy: -50.130 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: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -777.561093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.561093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.161093 (E_RNA) where: Base-Base interactions energy: -426.711 where: short stacking energy: -170.319 Base-Backbone interact. energy: -3.068 local terms energy: -216.381537 where: bonds (distance) C4'-P energy: -47.346 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -43.154 flat angles P-C4'-P energy: -34.687 tors. eta vs tors. theta energy: -48.212 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: 4, replica: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -785.408726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.408726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.008726 (E_RNA) where: Base-Base interactions energy: -431.495 where: short stacking energy: -167.438 Base-Backbone interact. energy: -3.123 local terms energy: -219.391074 where: bonds (distance) C4'-P energy: -46.821 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -43.845 flat angles P-C4'-P energy: -35.429 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: -131.400 (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: 91 Temperature: 1.100000 Total energy: -788.987011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.987011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.587011 (E_RNA) where: Base-Base interactions energy: -435.706 where: short stacking energy: -165.170 Base-Backbone interact. energy: -3.586 local terms energy: -218.294909 where: bonds (distance) C4'-P energy: -48.875 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -45.717 flat angles P-C4'-P energy: -32.424 tors. eta vs tors. theta energy: -47.541 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: 6, replica: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -767.786779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.786779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.586779 (E_RNA) where: Base-Base interactions energy: -426.720 where: short stacking energy: -157.273 Base-Backbone interact. energy: -2.945 local terms energy: -204.921546 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -42.626 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -43.855 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: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -764.509607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.509607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.309607 (E_RNA) where: Base-Base interactions energy: -416.886 where: short stacking energy: -158.930 Base-Backbone interact. energy: -2.959 local terms energy: -211.464582 where: bonds (distance) C4'-P energy: -47.690 bonds (distance) P-C4' energy: -40.670 flat angles C4'-P-C4' energy: -44.719 flat angles P-C4'-P energy: -33.089 tors. eta vs tors. theta energy: -45.296 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: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -763.620919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.620919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.020919 (E_RNA) where: Base-Base interactions energy: -422.906 where: short stacking energy: -171.097 Base-Backbone interact. energy: -2.263 local terms energy: -208.851640 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -44.207 flat angles C4'-P-C4' energy: -41.671 flat angles P-C4'-P energy: -30.654 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: -129.600 (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: 91 Temperature: 1.300000 Total energy: -762.555753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.555753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.555753 (E_RNA) where: Base-Base interactions energy: -427.870 where: short stacking energy: -163.650 Base-Backbone interact. energy: -2.972 local terms energy: -205.713874 where: bonds (distance) C4'-P energy: -43.249 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -40.244 flat angles P-C4'-P energy: -33.813 tors. eta vs tors. theta energy: -46.360 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -749.585893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.585893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.385893 (E_RNA) where: Base-Base interactions energy: -414.441 where: short stacking energy: -150.136 Base-Backbone interact. energy: -0.936 local terms energy: -201.008807 where: bonds (distance) C4'-P energy: -46.482 bonds (distance) P-C4' energy: -39.508 flat angles C4'-P-C4' energy: -37.650 flat angles P-C4'-P energy: -33.494 tors. eta vs tors. theta energy: -43.875 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: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -782.116460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.116460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.516460 (E_RNA) where: Base-Base interactions energy: -436.819 where: short stacking energy: -168.793 Base-Backbone interact. energy: -2.906 local terms energy: -212.791105 where: bonds (distance) C4'-P energy: -47.103 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -46.010 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -45.399 Dist. restrs. and SS energy: -129.600 (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: 92 Temperature: 0.950000 Total energy: -787.141366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.141366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.741366 (E_RNA) where: Base-Base interactions energy: -439.386 where: short stacking energy: -171.794 Base-Backbone interact. energy: -2.961 local terms energy: -213.394360 where: bonds (distance) C4'-P energy: -44.842 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -42.512 flat angles P-C4'-P energy: -32.967 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: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -780.016641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.016641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.616641 (E_RNA) where: Base-Base interactions energy: -428.907 where: short stacking energy: -166.717 Base-Backbone interact. energy: -3.963 local terms energy: -215.746912 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -41.876 flat angles C4'-P-C4' energy: -45.269 flat angles P-C4'-P energy: -35.025 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: -131.400 (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: 92 Temperature: 1.050000 Total energy: -778.468300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.468300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.068300 (E_RNA) where: Base-Base interactions energy: -429.305 where: short stacking energy: -170.342 Base-Backbone interact. energy: -2.441 local terms energy: -215.322177 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -41.501 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: -131.400 (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: 92 Temperature: 1.100000 Total energy: -776.887235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.887235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.287235 (E_RNA) where: Base-Base interactions energy: -433.993 where: short stacking energy: -163.319 Base-Backbone interact. energy: -3.020 local terms energy: -210.274356 where: bonds (distance) C4'-P energy: -46.916 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -42.413 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -48.610 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: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -754.975577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.975577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.975577 (E_RNA) where: Base-Base interactions energy: -415.822 where: short stacking energy: -162.650 Base-Backbone interact. energy: -3.474 local terms energy: -209.680203 where: bonds (distance) C4'-P energy: -41.345 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -44.922 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -782.444354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.444354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.044354 (E_RNA) where: Base-Base interactions energy: -439.754 where: short stacking energy: -172.307 Base-Backbone interact. energy: -3.023 local terms energy: -208.266816 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -39.356 flat angles C4'-P-C4' energy: -42.030 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -49.964 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: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -760.813503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.813503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.213503 (E_RNA) where: Base-Base interactions energy: -420.135 where: short stacking energy: -167.870 Base-Backbone interact. energy: -2.154 local terms energy: -208.924067 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -41.396 flat angles C4'-P-C4' energy: -44.050 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: -129.600 (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: 92 Temperature: 1.300000 Total energy: -758.580996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.580996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.980996 (E_RNA) where: Base-Base interactions energy: -420.513 where: short stacking energy: -165.084 Base-Backbone interact. energy: -2.936 local terms energy: -205.532265 where: bonds (distance) C4'-P energy: -45.762 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -40.571 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -45.648 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: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -742.044304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.044304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.244304 (E_RNA) where: Base-Base interactions energy: -405.688 where: short stacking energy: -154.477 Base-Backbone interact. energy: -3.201 local terms energy: -205.355263 where: bonds (distance) C4'-P energy: -48.278 bonds (distance) P-C4' energy: -34.905 flat angles C4'-P-C4' energy: -43.977 flat angles P-C4'-P energy: -34.489 tors. eta vs tors. theta energy: -43.707 Dist. restrs. and SS energy: -127.800 (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: 93 Temperature: 0.900000 Total energy: -784.704825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.704825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.104825 (E_RNA) where: Base-Base interactions energy: -436.238 where: short stacking energy: -171.721 Base-Backbone interact. energy: -2.951 local terms energy: -215.915799 where: bonds (distance) C4'-P energy: -46.358 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -40.561 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: -129.600 (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: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -790.198659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.198659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.598659 (E_RNA) where: Base-Base interactions energy: -441.578 where: short stacking energy: -171.604 Base-Backbone interact. energy: -2.962 local terms energy: -216.059585 where: bonds (distance) C4'-P energy: -44.306 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -44.608 flat angles P-C4'-P energy: -35.969 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: 3, replica: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -783.278292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.278292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.878292 (E_RNA) where: Base-Base interactions energy: -437.672 where: short stacking energy: -168.502 Base-Backbone interact. energy: -3.361 local terms energy: -210.844915 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -41.622 flat angles C4'-P-C4' energy: -42.409 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -52.134 Dist. restrs. and SS energy: -131.400 (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: 93 Temperature: 1.050000 Total energy: -780.065782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.065782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.665782 (E_RNA) where: Base-Base interactions energy: -432.325 where: short stacking energy: -167.146 Base-Backbone interact. energy: -2.992 local terms energy: -213.349060 where: bonds (distance) C4'-P energy: -47.765 bonds (distance) P-C4' energy: -42.028 flat angles C4'-P-C4' energy: -43.430 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: -131.400 (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: 93 Temperature: 1.100000 Total energy: -775.814733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.814733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.414733 (E_RNA) where: Base-Base interactions energy: -424.364 where: short stacking energy: -167.700 Base-Backbone interact. energy: -2.950 local terms energy: -217.101343 where: bonds (distance) C4'-P energy: -44.696 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -43.471 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -50.843 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: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -764.183877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.183877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.983877 (E_RNA) where: Base-Base interactions energy: -420.968 where: short stacking energy: -153.881 Base-Backbone interact. energy: -3.074 local terms energy: -206.941364 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -41.132 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -46.705 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: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -756.634231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.634231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.634231 (E_RNA) where: Base-Base interactions energy: -423.210 where: short stacking energy: -159.708 Base-Backbone interact. energy: -2.706 local terms energy: -204.718320 where: bonds (distance) C4'-P energy: -44.702 bonds (distance) P-C4' energy: -41.083 flat angles C4'-P-C4' energy: -40.319 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -45.344 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -752.058582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.058582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.658582 (E_RNA) where: Base-Base interactions energy: -410.280 where: short stacking energy: -155.438 Base-Backbone interact. energy: -3.132 local terms energy: -207.246418 where: bonds (distance) C4'-P energy: -45.621 bonds (distance) P-C4' energy: -43.641 flat angles C4'-P-C4' energy: -42.471 flat angles P-C4'-P energy: -32.180 tors. eta vs tors. theta energy: -43.333 Dist. restrs. and SS energy: -131.400 (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: 93 Temperature: 1.300000 Total energy: -752.046344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.046344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.646344 (E_RNA) where: Base-Base interactions energy: -414.692 where: short stacking energy: -162.088 Base-Backbone interact. energy: -2.408 local terms energy: -203.546826 where: bonds (distance) C4'-P energy: -42.209 bonds (distance) P-C4' energy: -41.531 flat angles C4'-P-C4' energy: -42.553 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -49.325 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: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -749.083678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.083678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.283678 (E_RNA) where: Base-Base interactions energy: -407.733 where: short stacking energy: -159.937 Base-Backbone interact. energy: -3.796 local terms energy: -209.754477 where: bonds (distance) C4'-P energy: -45.587 bonds (distance) P-C4' energy: -41.369 flat angles C4'-P-C4' energy: -45.863 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -43.424 Dist. restrs. and SS energy: -127.800 (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: 94 Temperature: 0.900000 Total energy: -790.602311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.602311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.402311 (E_RNA) where: Base-Base interactions energy: -435.796 where: short stacking energy: -167.157 Base-Backbone interact. energy: -2.882 local terms energy: -218.724641 where: bonds (distance) C4'-P energy: -45.489 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -45.860 flat angles P-C4'-P energy: -34.116 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: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -788.411226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.411226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.011226 (E_RNA) where: Base-Base interactions energy: -430.928 where: short stacking energy: -171.418 Base-Backbone interact. energy: -3.938 local terms energy: -222.144920 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -47.105 flat angles P-C4'-P energy: -34.707 tors. eta vs tors. theta energy: -50.099 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: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -781.192593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.192593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.792593 (E_RNA) where: Base-Base interactions energy: -435.553 where: short stacking energy: -165.341 Base-Backbone interact. energy: -3.066 local terms energy: -211.174020 where: bonds (distance) C4'-P energy: -45.659 bonds (distance) P-C4' energy: -43.937 flat angles C4'-P-C4' energy: -43.215 flat angles P-C4'-P energy: -32.613 tors. eta vs tors. theta energy: -45.750 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: 4, replica: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -775.158744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.158744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.958744 (E_RNA) where: Base-Base interactions energy: -424.925 where: short stacking energy: -167.410 Base-Backbone interact. energy: -3.207 local terms energy: -213.825859 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -44.458 flat angles P-C4'-P energy: -36.241 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: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -776.135267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.135267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.935267 (E_RNA) where: Base-Base interactions energy: -420.865 where: short stacking energy: -159.597 Base-Backbone interact. energy: -3.156 local terms energy: -218.914416 where: bonds (distance) C4'-P energy: -47.285 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -36.487 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: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -767.959726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.959726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.559726 (E_RNA) where: Base-Base interactions energy: -425.867 where: short stacking energy: -161.367 Base-Backbone interact. energy: -3.747 local terms energy: -206.945588 where: bonds (distance) C4'-P energy: -41.397 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -43.977 flat angles P-C4'-P energy: -34.226 tors. eta vs tors. theta energy: -45.598 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: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -755.762021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.762021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.962021 (E_RNA) where: Base-Base interactions energy: -412.757 where: short stacking energy: -161.274 Base-Backbone interact. energy: -2.955 local terms energy: -212.250207 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -42.144 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -46.728 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: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -768.170612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.170612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.770612 (E_RNA) where: Base-Base interactions energy: -421.825 where: short stacking energy: -160.039 Base-Backbone interact. energy: -3.186 local terms energy: -211.759349 where: bonds (distance) C4'-P energy: -46.450 bonds (distance) P-C4' energy: -42.893 flat angles C4'-P-C4' energy: -40.562 flat angles P-C4'-P energy: -34.369 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: -131.400 (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: 94 Temperature: 1.300000 Total energy: -753.855852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.855852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.255852 (E_RNA) where: Base-Base interactions energy: -420.005 where: short stacking energy: -158.842 Base-Backbone interact. energy: -1.502 local terms energy: -202.748024 where: bonds (distance) C4'-P energy: -45.009 bonds (distance) P-C4' energy: -39.929 flat angles C4'-P-C4' energy: -40.108 flat angles P-C4'-P energy: -33.172 tors. eta vs tors. theta energy: -44.531 Dist. restrs. and SS energy: -129.600 (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: 94 Temperature: 1.350000 Total energy: -761.173572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.173572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.173572 (E_RNA) where: Base-Base interactions energy: -426.153 where: short stacking energy: -162.810 Base-Backbone interact. energy: -0.615 local terms energy: -208.405873 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -37.961 flat angles C4'-P-C4' energy: -42.073 flat angles P-C4'-P energy: -36.139 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -786.218280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.218280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.818280 (E_RNA) where: Base-Base interactions energy: -439.047 where: short stacking energy: -173.729 Base-Backbone interact. energy: -3.208 local terms energy: -212.564022 where: bonds (distance) C4'-P energy: -45.107 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -42.412 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: -131.400 (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: 95 Temperature: 0.950000 Total energy: -781.861343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.861343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.461343 (E_RNA) where: Base-Base interactions energy: -433.818 where: short stacking energy: -171.864 Base-Backbone interact. energy: -3.619 local terms energy: -213.024712 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -40.876 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: -131.400 (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: 95 Temperature: 1.000000 Total energy: -787.356929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.356929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.956929 (E_RNA) where: Base-Base interactions energy: -433.567 where: short stacking energy: -169.490 Base-Backbone interact. energy: -4.412 local terms energy: -217.977901 where: bonds (distance) C4'-P energy: -48.340 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -33.549 tors. eta vs tors. theta energy: -48.744 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: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -778.744094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.744094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.344094 (E_RNA) where: Base-Base interactions energy: -429.311 where: short stacking energy: -167.488 Base-Backbone interact. energy: -2.929 local terms energy: -215.104305 where: bonds (distance) C4'-P energy: -46.022 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -41.183 flat angles P-C4'-P energy: -35.145 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: -131.400 (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: 95 Temperature: 1.100000 Total energy: -763.265873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.265873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.865873 (E_RNA) where: Base-Base interactions energy: -423.904 where: short stacking energy: -162.993 Base-Backbone interact. energy: -1.561 local terms energy: -206.401045 where: bonds (distance) C4'-P energy: -45.505 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -39.232 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -46.185 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: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -771.590275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.590275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.590275 (E_RNA) where: Base-Base interactions energy: -433.817 where: short stacking energy: -161.374 Base-Backbone interact. energy: -3.139 local terms energy: -208.634483 where: bonds (distance) C4'-P energy: -43.819 bonds (distance) P-C4' energy: -43.266 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -760.940438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.940438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.740438 (E_RNA) where: Base-Base interactions energy: -418.424 where: short stacking energy: -157.371 Base-Backbone interact. energy: -3.215 local terms energy: -206.101782 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -43.257 flat angles C4'-P-C4' energy: -41.910 flat angles P-C4'-P energy: -31.517 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: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -752.576600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.576600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.576600 (E_RNA) where: Base-Base interactions energy: -412.679 where: short stacking energy: -161.245 Base-Backbone interact. energy: -3.392 local terms energy: -210.505166 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -41.500 flat angles P-C4'-P energy: -31.779 tors. eta vs tors. theta energy: -47.523 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -764.374000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.374000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.374000 (E_RNA) where: Base-Base interactions energy: -425.846 where: short stacking energy: -167.936 Base-Backbone interact. energy: -3.850 local terms energy: -208.677294 where: bonds (distance) C4'-P energy: -46.793 bonds (distance) P-C4' energy: -44.200 flat angles C4'-P-C4' energy: -37.560 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -748.094928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.094928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.094928 (E_RNA) where: Base-Base interactions energy: -406.845 where: short stacking energy: -160.196 Base-Backbone interact. energy: -2.936 local terms energy: -212.313651 where: bonds (distance) C4'-P energy: -43.920 bonds (distance) P-C4' energy: -43.613 flat angles C4'-P-C4' energy: -41.501 flat angles P-C4'-P energy: -35.222 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -790.476574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.476574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.076574 (E_RNA) where: Base-Base interactions energy: -443.639 where: short stacking energy: -170.951 Base-Backbone interact. energy: -4.297 local terms energy: -211.139930 where: bonds (distance) C4'-P energy: -45.394 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -39.981 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: -131.400 (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: 96 Temperature: 0.950000 Total energy: -782.359795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.359795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.959795 (E_RNA) where: Base-Base interactions energy: -433.894 where: short stacking energy: -169.474 Base-Backbone interact. energy: -3.024 local terms energy: -214.042231 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -45.375 flat angles P-C4'-P energy: -30.608 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: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -771.915869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.915869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.715869 (E_RNA) where: Base-Base interactions energy: -421.976 where: short stacking energy: -161.681 Base-Backbone interact. energy: -3.443 local terms energy: -213.297148 where: bonds (distance) C4'-P energy: -47.931 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -43.784 flat angles P-C4'-P energy: -30.745 tors. eta vs tors. theta energy: -47.167 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: 4, replica: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -768.550312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.550312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.150312 (E_RNA) where: Base-Base interactions energy: -428.404 where: short stacking energy: -161.179 Base-Backbone interact. energy: -3.259 local terms energy: -205.487509 where: bonds (distance) C4'-P energy: -45.414 bonds (distance) P-C4' energy: -41.995 flat angles C4'-P-C4' energy: -38.057 flat angles P-C4'-P energy: -34.232 tors. eta vs tors. theta energy: -45.789 Dist. restrs. and SS energy: -131.400 (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: 96 Temperature: 1.100000 Total energy: -767.488557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.488557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.088557 (E_RNA) where: Base-Base interactions energy: -421.117 where: short stacking energy: -167.131 Base-Backbone interact. energy: -2.865 local terms energy: -212.105942 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -42.106 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: -131.400 (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: 96 Temperature: 1.150000 Total energy: -762.416414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.416414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.816414 (E_RNA) where: Base-Base interactions energy: -416.311 where: short stacking energy: -162.119 Base-Backbone interact. energy: -3.278 local terms energy: -213.227266 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -42.795 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: -129.600 (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: 96 Temperature: 1.200000 Total energy: -766.123372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.123372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.523372 (E_RNA) where: Base-Base interactions energy: -428.504 where: short stacking energy: -167.117 Base-Backbone interact. energy: -3.018 local terms energy: -205.001826 where: bonds (distance) C4'-P energy: -44.339 bonds (distance) P-C4' energy: -39.899 flat angles C4'-P-C4' energy: -43.073 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -46.451 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -753.218851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.218851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.018851 (E_RNA) where: Base-Base interactions energy: -406.772 where: short stacking energy: -156.989 Base-Backbone interact. energy: -3.017 local terms energy: -210.230407 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -41.055 flat angles C4'-P-C4' energy: -42.929 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -44.779 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: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -758.308674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.308674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.908674 (E_RNA) where: Base-Base interactions energy: -414.454 where: short stacking energy: -163.543 Base-Backbone interact. energy: -3.096 local terms energy: -209.358898 where: bonds (distance) C4'-P energy: -43.352 bonds (distance) P-C4' energy: -44.191 flat angles C4'-P-C4' energy: -43.956 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -47.397 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: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -758.714779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.714779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.514779 (E_RNA) where: Base-Base interactions energy: -412.684 where: short stacking energy: -159.137 Base-Backbone interact. energy: -3.154 local terms energy: -209.677453 where: bonds (distance) C4'-P energy: -43.945 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -41.784 flat angles P-C4'-P energy: -33.883 tors. eta vs tors. theta energy: -44.832 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: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -791.275137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.275137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.875137 (E_RNA) where: Base-Base interactions energy: -441.254 where: short stacking energy: -175.558 Base-Backbone interact. energy: -2.952 local terms energy: -215.668915 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -44.509 flat angles P-C4'-P energy: -34.818 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: -131.400 (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: 97 Temperature: 0.950000 Total energy: -776.216983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.216983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.816983 (E_RNA) where: Base-Base interactions energy: -434.702 where: short stacking energy: -166.142 Base-Backbone interact. energy: -2.833 local terms energy: -207.281658 where: bonds (distance) C4'-P energy: -44.475 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -42.740 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -45.601 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: 3, replica: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -783.874436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.874436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.474436 (E_RNA) where: Base-Base interactions energy: -432.999 where: short stacking energy: -169.055 Base-Backbone interact. energy: -3.369 local terms energy: -216.106540 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -44.041 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -50.129 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: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -771.698113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.698113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.498113 (E_RNA) where: Base-Base interactions energy: -431.522 where: short stacking energy: -171.314 Base-Backbone interact. energy: 0.017 local terms energy: -206.993149 where: bonds (distance) C4'-P energy: -42.504 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -44.215 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -46.197 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: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -767.389706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.389706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.989706 (E_RNA) where: Base-Base interactions energy: -421.589 where: short stacking energy: -162.583 Base-Backbone interact. energy: -2.971 local terms energy: -211.429894 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -41.396 flat angles C4'-P-C4' energy: -47.591 flat angles P-C4'-P energy: -32.904 tors. eta vs tors. theta energy: -46.253 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: 6, replica: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -762.551293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.551293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.751293 (E_RNA) where: Base-Base interactions energy: -426.334 where: short stacking energy: -163.180 Base-Backbone interact. energy: -3.028 local terms energy: -205.389051 where: bonds (distance) C4'-P energy: -45.563 bonds (distance) P-C4' energy: -38.821 flat angles C4'-P-C4' energy: -42.383 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -46.082 Dist. restrs. and SS energy: -127.800 (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: 97 Temperature: 1.200000 Total energy: -759.106900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.106900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.106900 (E_RNA) where: Base-Base interactions energy: -421.490 where: short stacking energy: -164.598 Base-Backbone interact. energy: -3.047 local terms energy: -208.569657 where: bonds (distance) C4'-P energy: -46.697 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -43.877 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -750.848857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.848857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.848857 (E_RNA) where: Base-Base interactions energy: -408.806 where: short stacking energy: -168.735 Base-Backbone interact. energy: -3.571 local terms energy: -212.472638 where: bonds (distance) C4'-P energy: -46.056 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -45.751 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -756.205218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.205218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.405218 (E_RNA) where: Base-Base interactions energy: -417.264 where: short stacking energy: -165.012 Base-Backbone interact. energy: -2.952 local terms energy: -208.188777 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -42.756 flat angles C4'-P-C4' energy: -45.686 flat angles P-C4'-P energy: -31.157 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: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -751.302622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.302622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.502622 (E_RNA) where: Base-Base interactions energy: -409.406 where: short stacking energy: -151.943 Base-Backbone interact. energy: -1.234 local terms energy: -212.863139 where: bonds (distance) C4'-P energy: -45.579 bonds (distance) P-C4' energy: -43.928 flat angles C4'-P-C4' energy: -44.070 flat angles P-C4'-P energy: -36.522 tors. eta vs tors. theta energy: -42.764 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: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -786.317158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.317158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.117158 (E_RNA) where: Base-Base interactions energy: -438.068 where: short stacking energy: -170.292 Base-Backbone interact. energy: -2.978 local terms energy: -212.070601 where: bonds (distance) C4'-P energy: -48.382 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -41.687 flat angles P-C4'-P energy: -31.982 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -786.657711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.657711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.257711 (E_RNA) where: Base-Base interactions energy: -440.682 where: short stacking energy: -173.418 Base-Backbone interact. energy: -3.435 local terms energy: -211.141157 where: bonds (distance) C4'-P energy: -44.624 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -43.556 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: -131.400 (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: 98 Temperature: 1.000000 Total energy: -784.857099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.857099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.257099 (E_RNA) where: Base-Base interactions energy: -441.241 where: short stacking energy: -169.766 Base-Backbone interact. energy: -3.022 local terms energy: -210.994077 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -32.465 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: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -773.439782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.439782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.439782 (E_RNA) where: Base-Base interactions energy: -428.736 where: short stacking energy: -165.844 Base-Backbone interact. energy: -1.223 local terms energy: -217.481313 where: bonds (distance) C4'-P energy: -48.527 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -45.861 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -46.888 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: 5, replica: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -768.974274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.974274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.574274 (E_RNA) where: Base-Base interactions energy: -426.882 where: short stacking energy: -160.554 Base-Backbone interact. energy: -2.979 local terms energy: -207.712923 where: bonds (distance) C4'-P energy: -43.129 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -40.067 flat angles P-C4'-P energy: -32.119 tors. eta vs tors. theta energy: -48.934 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: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -776.475884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.475884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.475884 (E_RNA) where: Base-Base interactions energy: -433.799 where: short stacking energy: -169.219 Base-Backbone interact. energy: -3.114 local terms energy: -213.562429 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -32.475 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -768.559654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.559654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.959654 (E_RNA) where: Base-Base interactions energy: -425.836 where: short stacking energy: -159.847 Base-Backbone interact. energy: -3.453 local terms energy: -209.670130 where: bonds (distance) C4'-P energy: -48.821 bonds (distance) P-C4' energy: -44.589 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -33.446 tors. eta vs tors. theta energy: -45.154 Dist. restrs. and SS energy: -129.600 (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: 98 Temperature: 1.250000 Total energy: -747.439576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.439576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.039576 (E_RNA) where: Base-Base interactions energy: -412.417 where: short stacking energy: -156.191 Base-Backbone interact. energy: -2.058 local terms energy: -201.564245 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -43.957 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: -44.453 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: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -762.693001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.693001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.493001 (E_RNA) where: Base-Base interactions energy: -420.466 where: short stacking energy: -160.872 Base-Backbone interact. energy: -2.508 local terms energy: -206.519275 where: bonds (distance) C4'-P energy: -45.087 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -41.471 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -44.563 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: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -770.589319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.589319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.189319 (E_RNA) where: Base-Base interactions energy: -424.212 where: short stacking energy: -167.822 Base-Backbone interact. energy: -3.109 local terms energy: -211.868803 where: bonds (distance) C4'-P energy: -47.911 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -41.595 flat angles P-C4'-P energy: -31.294 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: -131.400 (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: 99 Temperature: 0.900000 Total energy: -785.331332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.331332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.131332 (E_RNA) where: Base-Base interactions energy: -435.072 where: short stacking energy: -171.356 Base-Backbone interact. energy: -3.835 local terms energy: -213.223467 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -41.336 flat angles P-C4'-P energy: -35.824 tors. eta vs tors. theta energy: -50.514 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: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -786.519691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.519691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.319691 (E_RNA) where: Base-Base interactions energy: -437.090 where: short stacking energy: -169.958 Base-Backbone interact. energy: -3.436 local terms energy: -212.793948 where: bonds (distance) C4'-P energy: -47.886 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -40.561 flat angles P-C4'-P energy: -31.612 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: 3, replica: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -782.472461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.472461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.072461 (E_RNA) where: Base-Base interactions energy: -436.711 where: short stacking energy: -172.409 Base-Backbone interact. energy: -3.532 local terms energy: -210.829579 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -41.963 flat angles P-C4'-P energy: -34.139 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: -131.400 (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: 99 Temperature: 1.050000 Total energy: -769.885719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.885719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.285719 (E_RNA) where: Base-Base interactions energy: -427.280 where: short stacking energy: -165.862 Base-Backbone interact. energy: -3.045 local terms energy: -209.960621 where: bonds (distance) C4'-P energy: -44.019 bonds (distance) P-C4' energy: -41.966 flat angles C4'-P-C4' energy: -43.086 flat angles P-C4'-P energy: -34.550 tors. eta vs tors. theta energy: -46.339 Dist. restrs. and SS energy: -129.600 (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: 99 Temperature: 1.100000 Total energy: -768.351342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.351342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.351342 (E_RNA) where: Base-Base interactions energy: -431.943 where: short stacking energy: -165.455 Base-Backbone interact. energy: -3.221 local terms energy: -207.187100 where: bonds (distance) C4'-P energy: -47.327 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -41.823 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -44.673 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -766.993141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.993141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.193141 (E_RNA) where: Base-Base interactions energy: -427.007 where: short stacking energy: -166.013 Base-Backbone interact. energy: -2.972 local terms energy: -209.214102 where: bonds (distance) C4'-P energy: -40.172 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -44.911 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -48.652 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: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -764.620030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.620030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.220030 (E_RNA) where: Base-Base interactions energy: -425.105 where: short stacking energy: -168.032 Base-Backbone interact. energy: -3.004 local terms energy: -205.111336 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -39.321 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -48.523 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: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -764.892550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.892550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.492550 (E_RNA) where: Base-Base interactions energy: -417.810 where: short stacking energy: -163.510 Base-Backbone interact. energy: -3.143 local terms energy: -212.538861 where: bonds (distance) C4'-P energy: -46.676 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -35.849 tors. eta vs tors. theta energy: -45.018 Dist. restrs. and SS energy: -131.400 (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: 99 Temperature: 1.300000 Total energy: -750.783688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.783688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.383688 (E_RNA) where: Base-Base interactions energy: -408.085 where: short stacking energy: -158.551 Base-Backbone interact. energy: -3.122 local terms energy: -208.177237 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -38.960 flat angles P-C4'-P energy: -33.674 tors. eta vs tors. theta energy: -46.644 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: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -757.688744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.688744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.288744 (E_RNA) where: Base-Base interactions energy: -411.102 where: short stacking energy: -156.516 Base-Backbone interact. energy: -3.059 local terms energy: -212.127231 where: bonds (distance) C4'-P energy: -43.488 bonds (distance) P-C4' energy: -41.054 flat angles C4'-P-C4' energy: -43.465 flat angles P-C4'-P energy: -36.165 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: -131.400 (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: -791.064471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.064471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.664471 (E_RNA) where: Base-Base interactions energy: -437.996 where: short stacking energy: -169.664 Base-Backbone interact. energy: -4.105 local terms energy: -217.563609 where: bonds (distance) C4'-P energy: -43.920 bonds (distance) P-C4' energy: -44.020 flat angles C4'-P-C4' energy: -45.882 flat angles P-C4'-P energy: -34.003 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: -131.400 (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: 100 Temperature: 0.950000 Total energy: -784.343861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.343861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.143861 (E_RNA) where: Base-Base interactions energy: -437.709 where: short stacking energy: -167.147 Base-Backbone interact. energy: -3.020 local terms energy: -210.415395 where: bonds (distance) C4'-P energy: -46.647 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -37.992 flat angles P-C4'-P energy: -32.090 tors. eta vs tors. theta energy: -48.994 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: 3, replica: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -770.202141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.202141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.802141 (E_RNA) where: Base-Base interactions energy: -424.697 where: short stacking energy: -162.051 Base-Backbone interact. energy: -3.061 local terms energy: -211.044319 where: bonds (distance) C4'-P energy: -45.773 bonds (distance) P-C4' energy: -43.585 flat angles C4'-P-C4' energy: -43.645 flat angles P-C4'-P energy: -32.738 tors. eta vs tors. theta energy: -45.304 Dist. restrs. and SS energy: -131.400 (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: 100 Temperature: 1.050000 Total energy: -768.793328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.793328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.193328 (E_RNA) where: Base-Base interactions energy: -420.697 where: short stacking energy: -165.023 Base-Backbone interact. energy: -3.057 local terms energy: -215.440126 where: bonds (distance) C4'-P energy: -45.311 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -45.337 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: -129.600 (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: 100 Temperature: 1.100000 Total energy: -774.099025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.099025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.699025 (E_RNA) where: Base-Base interactions energy: -429.002 where: short stacking energy: -165.890 Base-Backbone interact. energy: -2.932 local terms energy: -210.765083 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -42.239 flat angles C4'-P-C4' energy: -43.943 flat angles P-C4'-P energy: -32.211 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: -131.400 (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: 100 Temperature: 1.150000 Total energy: -769.375363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.375363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.775363 (E_RNA) where: Base-Base interactions energy: -426.488 where: short stacking energy: -161.489 Base-Backbone interact. energy: -2.729 local terms energy: -210.558764 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -45.416 flat angles C4'-P-C4' energy: -43.080 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -44.108 Dist. restrs. and SS energy: -129.600 (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: 100 Temperature: 1.200000 Total energy: -773.255316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.255316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.855316 (E_RNA) where: Base-Base interactions energy: -430.886 where: short stacking energy: -166.950 Base-Backbone interact. energy: -2.905 local terms energy: -208.064065 where: bonds (distance) C4'-P energy: -44.264 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -41.695 flat angles P-C4'-P energy: -32.237 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: -131.400 (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: 100 Temperature: 1.250000 Total energy: -762.956204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.956204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.356204 (E_RNA) where: Base-Base interactions energy: -417.643 where: short stacking energy: -167.106 Base-Backbone interact. energy: -3.031 local terms energy: -212.681954 where: bonds (distance) C4'-P energy: -48.162 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -42.462 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -46.648 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: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -755.959827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.959827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.159827 (E_RNA) where: Base-Base interactions energy: -421.193 where: short stacking energy: -167.196 Base-Backbone interact. energy: -3.924 local terms energy: -203.042507 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -38.633 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -30.745 tors. eta vs tors. theta energy: -46.192 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: 10, replica: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -751.619632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.619632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.219632 (E_RNA) where: Base-Base interactions energy: -417.245 where: short stacking energy: -163.082 Base-Backbone interact. energy: -3.073 local terms energy: -199.902399 where: bonds (distance) C4'-P energy: -40.388 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -40.526 flat angles P-C4'-P energy: -29.129 tors. eta vs tors. theta energy: -47.037 Dist. restrs. and SS energy: -131.400 (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: 101 Temperature: 0.900000 Total energy: -786.604772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.604772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.404772 (E_RNA) where: Base-Base interactions energy: -435.700 where: short stacking energy: -168.131 Base-Backbone interact. energy: -2.945 local terms energy: -214.760389 where: bonds (distance) C4'-P energy: -44.413 bonds (distance) P-C4' energy: -42.566 flat angles C4'-P-C4' energy: -45.331 flat angles P-C4'-P energy: -34.077 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: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -782.784057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.784057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.384057 (E_RNA) where: Base-Base interactions energy: -432.416 where: short stacking energy: -172.622 Base-Backbone interact. energy: -3.542 local terms energy: -215.426518 where: bonds (distance) C4'-P energy: -45.289 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -44.301 flat angles P-C4'-P energy: -33.848 tors. eta vs tors. theta energy: -49.185 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: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -770.620127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.620127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.220127 (E_RNA) where: Base-Base interactions energy: -427.337 where: short stacking energy: -160.733 Base-Backbone interact. energy: -3.014 local terms energy: -208.869049 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -40.795 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -47.858 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: 101 Temperature: 1.050000 Total energy: -767.035660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.035660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.435660 (E_RNA) where: Base-Base interactions energy: -422.067 where: short stacking energy: -171.612 Base-Backbone interact. energy: -2.888 local terms energy: -212.480806 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -33.435 tors. eta vs tors. theta energy: -48.519 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: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -769.621154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.621154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.221154 (E_RNA) where: Base-Base interactions energy: -426.776 where: short stacking energy: -165.333 Base-Backbone interact. energy: -4.053 local terms energy: -207.392954 where: bonds (distance) C4'-P energy: -44.050 bonds (distance) P-C4' energy: -42.992 flat angles C4'-P-C4' energy: -40.654 flat angles P-C4'-P energy: -35.292 tors. eta vs tors. theta energy: -44.405 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: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -768.523366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.523366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.123366 (E_RNA) where: Base-Base interactions energy: -425.340 where: short stacking energy: -159.858 Base-Backbone interact. energy: -3.005 local terms energy: -208.778320 where: bonds (distance) C4'-P energy: -44.698 bonds (distance) P-C4' energy: -44.057 flat angles C4'-P-C4' energy: -42.121 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -44.342 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: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -755.435380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.435380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.035380 (E_RNA) where: Base-Base interactions energy: -408.253 where: short stacking energy: -161.210 Base-Backbone interact. energy: -3.020 local terms energy: -212.762127 where: bonds (distance) C4'-P energy: -48.730 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -41.076 flat angles P-C4'-P energy: -32.561 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: -131.400 (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: 101 Temperature: 1.250000 Total energy: -768.807403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.807403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.607403 (E_RNA) where: Base-Base interactions energy: -417.298 where: short stacking energy: -159.110 Base-Backbone interact. energy: -2.984 local terms energy: -215.324847 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -44.241 flat angles C4'-P-C4' energy: -46.218 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -43.612 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -763.809300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.809300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.409300 (E_RNA) where: Base-Base interactions energy: -423.276 where: short stacking energy: -153.353 Base-Backbone interact. energy: -2.939 local terms energy: -206.194300 where: bonds (distance) C4'-P energy: -40.996 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -43.455 flat angles P-C4'-P energy: -34.625 tors. eta vs tors. theta energy: -45.479 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: 10, replica: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -747.801581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.801581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.401581 (E_RNA) where: Base-Base interactions energy: -404.771 where: short stacking energy: -150.471 Base-Backbone interact. energy: -3.009 local terms energy: -208.622093 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -41.432 flat angles P-C4'-P energy: -33.251 tors. eta vs tors. theta energy: -41.772 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: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -791.115019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.115019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.715019 (E_RNA) where: Base-Base interactions energy: -444.294 where: short stacking energy: -172.429 Base-Backbone interact. energy: -2.971 local terms energy: -212.450199 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -43.215 flat angles C4'-P-C4' energy: -41.293 flat angles P-C4'-P energy: -35.659 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: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -779.895597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.895597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.495597 (E_RNA) where: Base-Base interactions energy: -437.666 where: short stacking energy: -169.622 Base-Backbone interact. energy: -2.939 local terms energy: -207.890598 where: bonds (distance) C4'-P energy: -47.860 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -39.843 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -46.629 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: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -774.810260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.810260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.210260 (E_RNA) where: Base-Base interactions energy: -426.674 where: short stacking energy: -171.667 Base-Backbone interact. energy: -2.514 local terms energy: -216.022349 where: bonds (distance) C4'-P energy: -45.981 bonds (distance) P-C4' energy: -44.311 flat angles C4'-P-C4' energy: -45.692 flat angles P-C4'-P energy: -35.512 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: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -770.936258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.936258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.536258 (E_RNA) where: Base-Base interactions energy: -423.485 where: short stacking energy: -163.741 Base-Backbone interact. energy: -2.921 local terms energy: -213.130218 where: bonds (distance) C4'-P energy: -41.104 bonds (distance) P-C4' energy: -44.547 flat angles C4'-P-C4' energy: -43.843 flat angles P-C4'-P energy: -35.297 tors. eta vs tors. theta energy: -48.339 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: 5, replica: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -770.732297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.732297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.732297 (E_RNA) where: Base-Base interactions energy: -427.790 where: short stacking energy: -167.682 Base-Backbone interact. energy: -2.962 local terms energy: -213.979856 where: bonds (distance) C4'-P energy: -44.698 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -34.510 tors. eta vs tors. theta energy: -46.844 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -770.697088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.697088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.297088 (E_RNA) where: Base-Base interactions energy: -425.321 where: short stacking energy: -162.874 Base-Backbone interact. energy: -3.015 local terms energy: -210.960257 where: bonds (distance) C4'-P energy: -43.874 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -40.743 flat angles P-C4'-P energy: -34.547 tors. eta vs tors. theta energy: -48.208 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: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -755.134151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.134151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.334151 (E_RNA) where: Base-Base interactions energy: -420.890 where: short stacking energy: -164.084 Base-Backbone interact. energy: -3.088 local terms energy: -203.356323 where: bonds (distance) C4'-P energy: -42.277 bonds (distance) P-C4' energy: -40.415 flat angles C4'-P-C4' energy: -45.285 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -44.844 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: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -756.991894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.991894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.791894 (E_RNA) where: Base-Base interactions energy: -410.261 where: short stacking energy: -149.081 Base-Backbone interact. energy: -3.459 local terms energy: -210.072247 where: bonds (distance) C4'-P energy: -46.639 bonds (distance) P-C4' energy: -40.642 flat angles C4'-P-C4' energy: -45.680 flat angles P-C4'-P energy: -33.608 tors. eta vs tors. theta energy: -43.503 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: 9, replica: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -755.584033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.584033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.584033 (E_RNA) where: Base-Base interactions energy: -420.548 where: short stacking energy: -162.253 Base-Backbone interact. energy: -1.998 local terms energy: -207.038285 where: bonds (distance) C4'-P energy: -41.952 bonds (distance) P-C4' energy: -42.049 flat angles C4'-P-C4' energy: -44.555 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -46.225 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -749.932656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.932656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.532656 (E_RNA) where: Base-Base interactions energy: -405.390 where: short stacking energy: -159.307 Base-Backbone interact. energy: -2.921 local terms energy: -210.221566 where: bonds (distance) C4'-P energy: -45.733 bonds (distance) P-C4' energy: -43.611 flat angles C4'-P-C4' energy: -44.006 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -45.136 Dist. restrs. and SS energy: -131.400 (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: 103 Temperature: 0.900000 Total energy: -793.631194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.631194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.231194 (E_RNA) where: Base-Base interactions energy: -445.848 where: short stacking energy: -172.076 Base-Backbone interact. energy: -2.926 local terms energy: -213.457466 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -42.193 flat angles P-C4'-P energy: -34.293 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: -131.400 (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: 103 Temperature: 0.950000 Total energy: -774.380745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.380745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.380745 (E_RNA) where: Base-Base interactions energy: -434.577 where: short stacking energy: -170.608 Base-Backbone interact. energy: -2.946 local terms energy: -210.857309 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -43.225 flat angles P-C4'-P energy: -29.129 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -777.571007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.571007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.171007 (E_RNA) where: Base-Base interactions energy: -430.398 where: short stacking energy: -166.486 Base-Backbone interact. energy: -4.026 local terms energy: -211.746872 where: bonds (distance) C4'-P energy: -47.625 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -39.461 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -51.951 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: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -775.024115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.024115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.224115 (E_RNA) where: Base-Base interactions energy: -432.269 where: short stacking energy: -162.437 Base-Backbone interact. energy: -3.146 local terms energy: -211.809258 where: bonds (distance) C4'-P energy: -45.745 bonds (distance) P-C4' energy: -43.629 flat angles C4'-P-C4' energy: -47.402 flat angles P-C4'-P energy: -30.428 tors. eta vs tors. theta energy: -44.605 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: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -768.493470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.493470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.893470 (E_RNA) where: Base-Base interactions energy: -428.822 where: short stacking energy: -162.492 Base-Backbone interact. energy: -3.286 local terms energy: -206.785760 where: bonds (distance) C4'-P energy: -43.972 bonds (distance) P-C4' energy: -43.394 flat angles C4'-P-C4' energy: -41.549 flat angles P-C4'-P energy: -31.951 tors. eta vs tors. theta energy: -45.920 Dist. restrs. and SS energy: -129.600 (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: 103 Temperature: 1.150000 Total energy: -770.649763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.649763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.449763 (E_RNA) where: Base-Base interactions energy: -425.070 where: short stacking energy: -160.828 Base-Backbone interact. energy: -2.797 local terms energy: -209.582962 where: bonds (distance) C4'-P energy: -46.449 bonds (distance) P-C4' energy: -44.414 flat angles C4'-P-C4' energy: -39.686 flat angles P-C4'-P energy: -33.337 tors. eta vs tors. theta energy: -45.697 Dist. restrs. and SS energy: -133.200 (S_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: 103 Temperature: 1.200000 Total energy: -775.899168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.899168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.499168 (E_RNA) where: Base-Base interactions energy: -432.595 where: short stacking energy: -166.413 Base-Backbone interact. energy: -4.146 local terms energy: -207.757527 where: bonds (distance) C4'-P energy: -39.874 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -43.283 flat angles P-C4'-P energy: -35.417 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: -131.400 (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: 103 Temperature: 1.250000 Total energy: -768.613014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.613014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.213014 (E_RNA) where: Base-Base interactions energy: -422.984 where: short stacking energy: -166.829 Base-Backbone interact. energy: -4.702 local terms energy: -209.527366 where: bonds (distance) C4'-P energy: -40.499 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -45.189 flat angles P-C4'-P energy: -32.647 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: -131.400 (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: 103 Temperature: 1.300000 Total energy: -750.644531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.644531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.844531 (E_RNA) where: Base-Base interactions energy: -416.317 where: short stacking energy: -167.741 Base-Backbone interact. energy: -2.938 local terms energy: -203.589696 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -42.068 flat angles C4'-P-C4' energy: -42.367 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -44.110 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: 10, replica: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -751.437033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.437033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.437033 (E_RNA) where: Base-Base interactions energy: -411.764 where: short stacking energy: -168.528 Base-Backbone interact. energy: -2.901 local terms energy: -210.771805 where: bonds (distance) C4'-P energy: -47.446 bonds (distance) P-C4' energy: -37.751 flat angles C4'-P-C4' energy: -43.301 flat angles P-C4'-P energy: -32.255 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -783.484725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.484725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.084725 (E_RNA) where: Base-Base interactions energy: -430.330 where: short stacking energy: -170.335 Base-Backbone interact. energy: -3.517 local terms energy: -218.238221 where: bonds (distance) C4'-P energy: -44.297 bonds (distance) P-C4' energy: -45.229 flat angles C4'-P-C4' energy: -45.056 flat angles P-C4'-P energy: -36.494 tors. eta vs tors. theta energy: -47.163 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: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -775.586564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.586564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.386564 (E_RNA) where: Base-Base interactions energy: -434.700 where: short stacking energy: -168.082 Base-Backbone interact. energy: -3.002 local terms energy: -204.684291 where: bonds (distance) C4'-P energy: -44.698 bonds (distance) P-C4' energy: -43.387 flat angles C4'-P-C4' energy: -43.680 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -44.575 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: 3, replica: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -772.018089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.018089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.618089 (E_RNA) where: Base-Base interactions energy: -424.853 where: short stacking energy: -165.800 Base-Backbone interact. energy: -3.023 local terms energy: -212.742397 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -42.744 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: -131.400 (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: 104 Temperature: 1.050000 Total energy: -782.154869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.154869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.554869 (E_RNA) where: Base-Base interactions energy: -436.833 where: short stacking energy: -170.807 Base-Backbone interact. energy: -2.884 local terms energy: -212.838662 where: bonds (distance) C4'-P energy: -46.139 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -34.434 tors. eta vs tors. theta energy: -46.520 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: 5, replica: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -772.662640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.662640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.462640 (E_RNA) where: Base-Base interactions energy: -434.556 where: short stacking energy: -165.437 Base-Backbone interact. energy: -3.981 local terms energy: -200.925113 where: bonds (distance) C4'-P energy: -43.207 bonds (distance) P-C4' energy: -39.929 flat angles C4'-P-C4' energy: -43.622 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -45.624 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: 6, replica: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -766.933669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.933669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.533669 (E_RNA) where: Base-Base interactions energy: -424.139 where: short stacking energy: -164.145 Base-Backbone interact. energy: -3.516 local terms energy: -207.878936 where: bonds (distance) C4'-P energy: -41.745 bonds (distance) P-C4' energy: -41.649 flat angles C4'-P-C4' energy: -42.738 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: -131.400 (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: 104 Temperature: 1.200000 Total energy: -767.189642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.189642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.389642 (E_RNA) where: Base-Base interactions energy: -418.675 where: short stacking energy: -162.223 Base-Backbone interact. energy: -2.945 local terms energy: -217.770599 where: bonds (distance) C4'-P energy: -46.482 bonds (distance) P-C4' energy: -44.915 flat angles C4'-P-C4' energy: -44.076 flat angles P-C4'-P energy: -36.746 tors. eta vs tors. theta energy: -45.551 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: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -757.389106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.389106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.589106 (E_RNA) where: Base-Base interactions energy: -416.425 where: short stacking energy: -159.555 Base-Backbone interact. energy: -3.167 local terms energy: -209.997032 where: bonds (distance) C4'-P energy: -47.690 bonds (distance) P-C4' energy: -39.326 flat angles C4'-P-C4' energy: -44.148 flat angles P-C4'-P energy: -33.806 tors. eta vs tors. theta energy: -45.027 Dist. restrs. and SS energy: -127.800 (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: 104 Temperature: 1.300000 Total energy: -744.375835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.375835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.975835 (E_RNA) where: Base-Base interactions energy: -412.650 where: short stacking energy: -152.982 Base-Backbone interact. energy: -2.122 local terms energy: -198.203984 where: bonds (distance) C4'-P energy: -38.421 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -39.297 flat angles P-C4'-P energy: -34.523 tors. eta vs tors. theta energy: -42.809 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: 10, replica: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -744.166287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.166287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.766287 (E_RNA) where: Base-Base interactions energy: -407.034 where: short stacking energy: -158.549 Base-Backbone interact. energy: -3.142 local terms energy: -202.590316 where: bonds (distance) C4'-P energy: -43.583 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -43.790 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -43.095 Dist. restrs. and SS energy: -131.400 (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: 105 Temperature: 0.900000 Total energy: -782.495309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.495309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.295309 (E_RNA) where: Base-Base interactions energy: -436.429 where: short stacking energy: -168.448 Base-Backbone interact. energy: -3.033 local terms energy: -209.832933 where: bonds (distance) C4'-P energy: -48.552 bonds (distance) P-C4' energy: -40.566 flat angles C4'-P-C4' energy: -41.362 flat angles P-C4'-P energy: -32.543 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: 2, replica: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -780.646750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.646750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.446750 (E_RNA) where: Base-Base interactions energy: -425.921 where: short stacking energy: -168.939 Base-Backbone interact. energy: -3.169 local terms energy: -218.356895 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -45.843 flat angles P-C4'-P energy: -32.330 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: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -773.436106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.436106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.036106 (E_RNA) where: Base-Base interactions energy: -428.631 where: short stacking energy: -163.463 Base-Backbone interact. energy: -3.002 local terms energy: -210.402887 where: bonds (distance) C4'-P energy: -48.312 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -42.564 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -46.393 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: 4, replica: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -771.411277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.411277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.211277 (E_RNA) where: Base-Base interactions energy: -427.801 where: short stacking energy: -167.765 Base-Backbone interact. energy: -3.034 local terms energy: -207.376492 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -43.803 flat angles P-C4'-P energy: -29.958 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: 5, replica: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -773.508450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.508450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.108450 (E_RNA) where: Base-Base interactions energy: -430.552 where: short stacking energy: -169.352 Base-Backbone interact. energy: -2.928 local terms energy: -208.628320 where: bonds (distance) C4'-P energy: -41.999 bonds (distance) P-C4' energy: -45.229 flat angles C4'-P-C4' energy: -40.383 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -48.909 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: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -773.518236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.518236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.918236 (E_RNA) where: Base-Base interactions energy: -427.815 where: short stacking energy: -161.764 Base-Backbone interact. energy: -2.914 local terms energy: -213.189401 where: bonds (distance) C4'-P energy: -44.606 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -41.876 flat angles P-C4'-P energy: -35.520 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: -129.600 (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: 105 Temperature: 1.200000 Total energy: -760.262266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.262266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.862266 (E_RNA) where: Base-Base interactions energy: -423.115 where: short stacking energy: -147.777 Base-Backbone interact. energy: -3.029 local terms energy: -202.718157 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -43.171 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -46.448 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: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -755.050808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.050808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.850808 (E_RNA) where: Base-Base interactions energy: -420.292 where: short stacking energy: -157.937 Base-Backbone interact. energy: -3.130 local terms energy: -198.428402 where: bonds (distance) C4'-P energy: -45.596 bonds (distance) P-C4' energy: -41.196 flat angles C4'-P-C4' energy: -39.464 flat angles P-C4'-P energy: -25.138 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: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -757.117206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.117206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.917206 (E_RNA) where: Base-Base interactions energy: -419.496 where: short stacking energy: -154.736 Base-Backbone interact. energy: -1.293 local terms energy: -203.128239 where: bonds (distance) C4'-P energy: -45.786 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -43.771 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -43.644 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: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -745.761769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.761769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.361769 (E_RNA) where: Base-Base interactions energy: -404.113 where: short stacking energy: -156.356 Base-Backbone interact. energy: -2.990 local terms energy: -207.258060 where: bonds (distance) C4'-P energy: -46.879 bonds (distance) P-C4' energy: -44.099 flat angles C4'-P-C4' energy: -39.089 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -46.944 Dist. restrs. and SS energy: -131.400 (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: 106 Temperature: 0.900000 Total energy: -789.061582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.061582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.661582 (E_RNA) where: Base-Base interactions energy: -438.415 where: short stacking energy: -167.664 Base-Backbone interact. energy: -3.361 local terms energy: -215.886099 where: bonds (distance) C4'-P energy: -47.645 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -45.306 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -45.689 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: 2, replica: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -783.483521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.483521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.083521 (E_RNA) where: Base-Base interactions energy: -435.595 where: short stacking energy: -174.787 Base-Backbone interact. energy: -1.986 local terms energy: -214.503353 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -41.842 flat angles P-C4'-P energy: -35.353 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: 3, replica: 10 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -775.079914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.079914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.279914 (E_RNA) where: Base-Base interactions energy: -421.493 where: short stacking energy: -159.458 Base-Backbone interact. energy: -3.114 local terms energy: -222.672526 where: bonds (distance) C4'-P energy: -49.379 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -42.168 flat angles P-C4'-P energy: -36.578 tors. eta vs tors. theta energy: -50.245 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: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -775.582404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.582404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.182404 (E_RNA) where: Base-Base interactions energy: -430.321 where: short stacking energy: -168.550 Base-Backbone interact. energy: -2.931 local terms energy: -210.930425 where: bonds (distance) C4'-P energy: -47.421 bonds (distance) P-C4' energy: -43.887 flat angles C4'-P-C4' energy: -42.536 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -47.679 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: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -772.765889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.765889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.965889 (E_RNA) where: Base-Base interactions energy: -422.939 where: short stacking energy: -165.400 Base-Backbone interact. energy: -2.992 local terms energy: -219.034954 where: bonds (distance) C4'-P energy: -46.668 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -45.321 flat angles P-C4'-P energy: -34.791 tors. eta vs tors. theta energy: -47.978 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: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -777.775587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.775587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.375587 (E_RNA) where: Base-Base interactions energy: -426.801 where: short stacking energy: -168.544 Base-Backbone interact. energy: -2.822 local terms energy: -216.752860 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -42.737 flat angles P-C4'-P energy: -33.791 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: -131.400 (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: 106 Temperature: 1.200000 Total energy: -753.402025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.402025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.802025 (E_RNA) where: Base-Base interactions energy: -416.471 where: short stacking energy: -154.734 Base-Backbone interact. energy: -3.131 local terms energy: -204.199646 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -45.244 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -752.436936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.436936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.236936 (E_RNA) where: Base-Base interactions energy: -405.197 where: short stacking energy: -156.207 Base-Backbone interact. energy: -3.046 local terms energy: -210.993657 where: bonds (distance) C4'-P energy: -47.848 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -37.105 flat angles P-C4'-P energy: -34.931 tors. eta vs tors. theta energy: -47.983 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: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -747.696104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.696104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.296104 (E_RNA) where: Base-Base interactions energy: -403.150 where: short stacking energy: -161.432 Base-Backbone interact. energy: -2.899 local terms energy: -210.247425 where: bonds (distance) C4'-P energy: -48.072 bonds (distance) P-C4' energy: -44.129 flat angles C4'-P-C4' energy: -38.955 flat angles P-C4'-P energy: -32.974 tors. eta vs tors. theta energy: -46.117 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: 10, replica: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -747.607486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.607486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.807486 (E_RNA) where: Base-Base interactions energy: -411.311 where: short stacking energy: -153.364 Base-Backbone interact. energy: -3.072 local terms energy: -205.424525 where: bonds (distance) C4'-P energy: -41.992 bonds (distance) P-C4' energy: -41.440 flat angles C4'-P-C4' energy: -44.799 flat angles P-C4'-P energy: -32.381 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: 1, replica: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -787.775686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.775686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.575686 (E_RNA) where: Base-Base interactions energy: -438.993 where: short stacking energy: -175.468 Base-Backbone interact. energy: -2.912 local terms energy: -212.671399 where: bonds (distance) C4'-P energy: -42.350 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -47.673 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: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -773.052232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.052232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.652232 (E_RNA) where: Base-Base interactions energy: -426.957 where: short stacking energy: -169.834 Base-Backbone interact. energy: -2.866 local terms energy: -211.829518 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -44.813 flat angles P-C4'-P energy: -32.856 tors. eta vs tors. theta energy: -44.865 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: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -779.170109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.170109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.970109 (E_RNA) where: Base-Base interactions energy: -432.190 where: short stacking energy: -167.991 Base-Backbone interact. energy: -2.902 local terms energy: -210.877877 where: bonds (distance) C4'-P energy: -45.579 bonds (distance) P-C4' energy: -41.568 flat angles C4'-P-C4' energy: -42.758 flat angles P-C4'-P energy: -33.029 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: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -774.023513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.023513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.623513 (E_RNA) where: Base-Base interactions energy: -425.710 where: short stacking energy: -170.923 Base-Backbone interact. energy: -2.938 local terms energy: -213.975357 where: bonds (distance) C4'-P energy: -47.004 bonds (distance) P-C4' energy: -41.642 flat angles C4'-P-C4' energy: -42.784 flat angles P-C4'-P energy: -35.574 tors. eta vs tors. theta energy: -46.971 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: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -765.635425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.635425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.435425 (E_RNA) where: Base-Base interactions energy: -422.639 where: short stacking energy: -160.299 Base-Backbone interact. energy: -1.492 local terms energy: -208.304469 where: bonds (distance) C4'-P energy: -46.722 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -41.708 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: -44.796 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: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -765.986488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.986488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.386488 (E_RNA) where: Base-Base interactions energy: -427.025 where: short stacking energy: -166.598 Base-Backbone interact. energy: -1.977 local terms energy: -207.384683 where: bonds (distance) C4'-P energy: -41.083 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -42.844 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -44.605 Dist. restrs. and SS energy: -129.600 (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: 107 Temperature: 1.200000 Total energy: -770.306813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.306813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.906813 (E_RNA) where: Base-Base interactions energy: -423.401 where: short stacking energy: -163.204 Base-Backbone interact. energy: -3.344 local terms energy: -212.161381 where: bonds (distance) C4'-P energy: -45.187 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -43.516 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -45.153 Dist. restrs. and SS energy: -131.400 (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: 107 Temperature: 1.250000 Total energy: -756.049932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.049932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.849932 (E_RNA) where: Base-Base interactions energy: -413.947 where: short stacking energy: -160.920 Base-Backbone interact. energy: -2.950 local terms energy: -205.953905 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -43.129 flat angles C4'-P-C4' energy: -41.334 flat angles P-C4'-P energy: -34.597 tors. eta vs tors. theta energy: -43.669 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: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -754.918636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.918636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.318636 (E_RNA) where: Base-Base interactions energy: -415.111 where: short stacking energy: -166.500 Base-Backbone interact. energy: -3.035 local terms energy: -207.173151 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -42.743 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -43.512 Dist. restrs. and SS energy: -129.600 (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: 107 Temperature: 1.350000 Total energy: -750.294522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.294522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.094522 (E_RNA) where: Base-Base interactions energy: -401.027 where: short stacking energy: -151.425 Base-Backbone interact. energy: -2.957 local terms energy: -213.110957 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -44.609 flat angles C4'-P-C4' energy: -44.510 flat angles P-C4'-P energy: -33.491 tors. eta vs tors. theta energy: -42.806 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: 1, replica: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -781.104173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.104173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.704173 (E_RNA) where: Base-Base interactions energy: -435.155 where: short stacking energy: -166.347 Base-Backbone interact. energy: -3.460 local terms energy: -211.089689 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -43.658 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -34.101 tors. eta vs tors. theta energy: -44.713 Dist. restrs. and SS energy: -131.400 (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: 108 Temperature: 0.950000 Total energy: -783.620809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.620809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.220809 (E_RNA) where: Base-Base interactions energy: -434.899 where: short stacking energy: -167.922 Base-Backbone interact. energy: -2.934 local terms energy: -214.387453 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -34.120 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: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -771.914642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.914642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.114642 (E_RNA) where: Base-Base interactions energy: -425.171 where: short stacking energy: -167.189 Base-Backbone interact. energy: -2.985 local terms energy: -215.958274 where: bonds (distance) C4'-P energy: -46.151 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -45.144 flat angles P-C4'-P energy: -35.824 tors. eta vs tors. theta energy: -45.474 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: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -770.328629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.328629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.128629 (E_RNA) where: Base-Base interactions energy: -419.714 where: short stacking energy: -160.265 Base-Backbone interact. energy: -3.034 local terms energy: -214.380691 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -43.862 flat angles C4'-P-C4' energy: -43.878 flat angles P-C4'-P energy: -33.023 tors. eta vs tors. theta energy: -47.795 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: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -776.421580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.421580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.221580 (E_RNA) where: Base-Base interactions energy: -426.314 where: short stacking energy: -169.284 Base-Backbone interact. energy: -3.045 local terms energy: -213.862652 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -41.829 flat angles P-C4'-P energy: -36.239 tors. eta vs tors. theta energy: -45.577 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: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -763.741935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.741935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.541935 (E_RNA) where: Base-Base interactions energy: -410.892 where: short stacking energy: -158.925 Base-Backbone interact. energy: -3.482 local terms energy: -216.167931 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -43.852 flat angles C4'-P-C4' energy: -46.346 flat angles P-C4'-P energy: -33.312 tors. eta vs tors. theta energy: -46.218 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -756.570335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.570335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.170335 (E_RNA) where: Base-Base interactions energy: -418.229 where: short stacking energy: -160.023 Base-Backbone interact. energy: -3.408 local terms energy: -203.532512 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -38.789 flat angles C4'-P-C4' energy: -42.935 flat angles P-C4'-P energy: -31.163 tors. eta vs tors. theta energy: -45.980 Dist. restrs. and SS energy: -131.400 (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: 108 Temperature: 1.250000 Total energy: -757.123092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.123092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.723092 (E_RNA) where: Base-Base interactions energy: -416.658 where: short stacking energy: -159.918 Base-Backbone interact. energy: -3.645 local terms energy: -205.419628 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -42.434 flat angles P-C4'-P energy: -29.597 tors. eta vs tors. theta energy: -44.767 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: 9, replica: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -752.342090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.342090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.542090 (E_RNA) where: Base-Base interactions energy: -413.784 where: short stacking energy: -161.752 Base-Backbone interact. energy: -2.889 local terms energy: -207.868885 where: bonds (distance) C4'-P energy: -38.156 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -45.226 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -48.882 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: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -747.279955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.279955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.879955 (E_RNA) where: Base-Base interactions energy: -413.614 where: short stacking energy: -154.326 Base-Backbone interact. energy: -3.022 local terms energy: -199.244448 where: bonds (distance) C4'-P energy: -48.018 bonds (distance) P-C4' energy: -37.662 flat angles C4'-P-C4' energy: -41.028 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -44.077 Dist. restrs. and SS energy: -131.400 (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: 109 Temperature: 0.900000 Total energy: -777.205477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.205477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.805477 (E_RNA) where: Base-Base interactions energy: -424.563 where: short stacking energy: -165.611 Base-Backbone interact. energy: -3.546 local terms energy: -217.696086 where: bonds (distance) C4'-P energy: -48.225 bonds (distance) P-C4' energy: -44.877 flat angles C4'-P-C4' energy: -44.586 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -48.750 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: 2, replica: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -785.558988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.558988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.158988 (E_RNA) where: Base-Base interactions energy: -436.595 where: short stacking energy: -168.476 Base-Backbone interact. energy: -2.955 local terms energy: -214.609108 where: bonds (distance) C4'-P energy: -46.822 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -44.084 flat angles P-C4'-P energy: -35.515 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: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -772.131536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.131536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.531536 (E_RNA) where: Base-Base interactions energy: -428.002 where: short stacking energy: -164.588 Base-Backbone interact. energy: -3.005 local terms energy: -211.524229 where: bonds (distance) C4'-P energy: -47.583 bonds (distance) P-C4' energy: -41.584 flat angles C4'-P-C4' energy: -44.375 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -46.558 Dist. restrs. and SS energy: -129.600 (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: 109 Temperature: 1.050000 Total energy: -774.864448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.864448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.464448 (E_RNA) where: Base-Base interactions energy: -429.488 where: short stacking energy: -168.096 Base-Backbone interact. energy: -2.956 local terms energy: -211.020446 where: bonds (distance) C4'-P energy: -44.159 bonds (distance) P-C4' energy: -44.777 flat angles C4'-P-C4' energy: -42.748 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: -131.400 (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: -771.096707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.096707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.496707 (E_RNA) where: Base-Base interactions energy: -431.293 where: short stacking energy: -166.785 Base-Backbone interact. energy: -3.116 local terms energy: -207.088014 where: bonds (distance) C4'-P energy: -45.997 bonds (distance) P-C4' energy: -40.002 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -31.471 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: -129.600 (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: 109 Temperature: 1.150000 Total energy: -772.236444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.236444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.836444 (E_RNA) where: Base-Base interactions energy: -420.850 where: short stacking energy: -155.768 Base-Backbone interact. energy: -2.944 local terms energy: -217.041687 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -43.032 flat angles C4'-P-C4' energy: -45.523 flat angles P-C4'-P energy: -35.119 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: -131.400 (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: 109 Temperature: 1.200000 Total energy: -752.863343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.863343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.863343 (E_RNA) where: Base-Base interactions energy: -421.296 where: short stacking energy: -163.675 Base-Backbone interact. energy: -2.966 local terms energy: -202.601410 where: bonds (distance) C4'-P energy: -41.899 bonds (distance) P-C4' energy: -42.063 flat angles C4'-P-C4' energy: -42.692 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -45.810 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -761.518115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.518115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.118115 (E_RNA) where: Base-Base interactions energy: -419.633 where: short stacking energy: -161.743 Base-Backbone interact. energy: -3.406 local terms energy: -207.078312 where: bonds (distance) C4'-P energy: -45.123 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -42.078 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: -131.400 (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: 109 Temperature: 1.300000 Total energy: -745.042650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.042650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.242650 (E_RNA) where: Base-Base interactions energy: -413.486 where: short stacking energy: -160.369 Base-Backbone interact. energy: -3.154 local terms energy: -200.602605 where: bonds (distance) C4'-P energy: -44.234 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -37.816 flat angles P-C4'-P energy: -31.879 tors. eta vs tors. theta energy: -44.668 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: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -745.764056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.764056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.364056 (E_RNA) where: Base-Base interactions energy: -413.893 where: short stacking energy: -154.560 Base-Backbone interact. energy: -3.102 local terms energy: -197.368149 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -38.551 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -43.089 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: 1, replica: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -786.673989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.673989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.273989 (E_RNA) where: Base-Base interactions energy: -437.214 where: short stacking energy: -172.751 Base-Backbone interact. energy: -3.037 local terms energy: -215.023642 where: bonds (distance) C4'-P energy: -44.851 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -42.696 flat angles P-C4'-P energy: -36.658 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: 2, replica: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -786.988376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.988376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.788376 (E_RNA) where: Base-Base interactions energy: -437.653 where: short stacking energy: -168.178 Base-Backbone interact. energy: -3.274 local terms energy: -212.861165 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -44.933 flat angles C4'-P-C4' energy: -42.280 flat angles P-C4'-P energy: -33.469 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: -133.200 (S_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: 110 Temperature: 1.000000 Total energy: -771.870882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.870882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.070882 (E_RNA) where: Base-Base interactions energy: -433.624 where: short stacking energy: -168.710 Base-Backbone interact. energy: -2.949 local terms energy: -207.497875 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -43.531 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -43.647 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: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -772.067574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.067574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.067574 (E_RNA) where: Base-Base interactions energy: -430.945 where: short stacking energy: -162.550 Base-Backbone interact. energy: -3.157 local terms energy: -211.964849 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -43.804 flat angles P-C4'-P energy: -32.559 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: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -772.698523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.698523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.098523 (E_RNA) where: Base-Base interactions energy: -425.917 where: short stacking energy: -162.491 Base-Backbone interact. energy: -2.697 local terms energy: -214.484739 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -45.229 flat angles C4'-P-C4' energy: -42.660 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: -129.600 (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: 110 Temperature: 1.150000 Total energy: -777.750840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.750840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.550840 (E_RNA) where: Base-Base interactions energy: -431.566 where: short stacking energy: -170.273 Base-Backbone interact. energy: -2.999 local terms energy: -209.985818 where: bonds (distance) C4'-P energy: -44.395 bonds (distance) P-C4' energy: -42.164 flat angles C4'-P-C4' energy: -41.656 flat angles P-C4'-P energy: -35.287 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: 7, replica: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -758.452139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.452139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.252139 (E_RNA) where: Base-Base interactions energy: -416.502 where: short stacking energy: -165.095 Base-Backbone interact. energy: -1.432 local terms energy: -207.318034 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -37.226 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -34.442 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: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -751.719765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.719765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.519765 (E_RNA) where: Base-Base interactions energy: -412.358 where: short stacking energy: -158.215 Base-Backbone interact. energy: -2.210 local terms energy: -203.951644 where: bonds (distance) C4'-P energy: -45.170 bonds (distance) P-C4' energy: -42.459 flat angles C4'-P-C4' energy: -39.000 flat angles P-C4'-P energy: -29.428 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -776.531281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.531281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.131281 (E_RNA) where: Base-Base interactions energy: -426.850 where: short stacking energy: -164.000 Base-Backbone interact. energy: -4.351 local terms energy: -213.930820 where: bonds (distance) C4'-P energy: -45.452 bonds (distance) P-C4' energy: -40.351 flat angles C4'-P-C4' energy: -44.698 flat angles P-C4'-P energy: -33.230 tors. eta vs tors. theta energy: -50.201 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: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -747.086367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.086367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.086367 (E_RNA) where: Base-Base interactions energy: -403.851 where: short stacking energy: -153.496 Base-Backbone interact. energy: -2.936 local terms energy: -214.299194 where: bonds (distance) C4'-P energy: -47.646 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -43.015 flat angles P-C4'-P energy: -32.228 tors. eta vs tors. theta energy: -47.136 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -786.694917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.694917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.294917 (E_RNA) where: Base-Base interactions energy: -433.345 where: short stacking energy: -167.725 Base-Backbone interact. energy: -2.020 local terms energy: -219.930194 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -43.870 flat angles C4'-P-C4' energy: -42.292 flat angles P-C4'-P energy: -37.202 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: -131.400 (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: 111 Temperature: 0.950000 Total energy: -777.631844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.631844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.431844 (E_RNA) where: Base-Base interactions energy: -433.993 where: short stacking energy: -164.939 Base-Backbone interact. energy: -3.810 local terms energy: -206.629378 where: bonds (distance) C4'-P energy: -44.060 bonds (distance) P-C4' energy: -40.732 flat angles C4'-P-C4' energy: -43.832 flat angles P-C4'-P energy: -31.055 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: 3, replica: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -779.877218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.877218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.477218 (E_RNA) where: Base-Base interactions energy: -432.770 where: short stacking energy: -167.807 Base-Backbone interact. energy: -5.062 local terms energy: -210.645790 where: bonds (distance) C4'-P energy: -43.687 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -42.262 flat angles P-C4'-P energy: -36.333 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: -131.400 (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: 111 Temperature: 1.050000 Total energy: -775.903756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.903756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.903756 (E_RNA) where: Base-Base interactions energy: -430.476 where: short stacking energy: -162.821 Base-Backbone interact. energy: -3.208 local terms energy: -216.220339 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -44.947 flat angles C4'-P-C4' energy: -44.040 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -768.789523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.789523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.389523 (E_RNA) where: Base-Base interactions energy: -421.771 where: short stacking energy: -167.985 Base-Backbone interact. energy: -2.022 local terms energy: -213.596361 where: bonds (distance) C4'-P energy: -49.255 bonds (distance) P-C4' energy: -39.095 flat angles C4'-P-C4' energy: -44.418 flat angles P-C4'-P energy: -34.540 tors. eta vs tors. theta energy: -46.289 Dist. restrs. and SS energy: -131.400 (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: 111 Temperature: 1.150000 Total energy: -754.859652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.859652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.859652 (E_RNA) where: Base-Base interactions energy: -416.570 where: short stacking energy: -159.903 Base-Backbone interact. energy: -3.321 local terms energy: -208.968280 where: bonds (distance) C4'-P energy: -43.042 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -33.444 tors. eta vs tors. theta energy: -42.936 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -766.234822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.234822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.834822 (E_RNA) where: Base-Base interactions energy: -424.691 where: short stacking energy: -156.518 Base-Backbone interact. energy: -3.374 local terms energy: -206.769910 where: bonds (distance) C4'-P energy: -46.593 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -40.570 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -44.969 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: 111 Temperature: 1.250000 Total energy: -760.850550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.850550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.450550 (E_RNA) where: Base-Base interactions energy: -426.532 where: short stacking energy: -158.092 Base-Backbone interact. energy: -3.236 local terms energy: -199.683051 where: bonds (distance) C4'-P energy: -42.943 bonds (distance) P-C4' energy: -38.286 flat angles C4'-P-C4' energy: -39.818 flat angles P-C4'-P energy: -32.773 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: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -770.387758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.387758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.987758 (E_RNA) where: Base-Base interactions energy: -423.931 where: short stacking energy: -165.712 Base-Backbone interact. energy: -1.634 local terms energy: -213.422001 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -43.041 flat angles P-C4'-P energy: -32.811 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: -131.400 (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: 111 Temperature: 1.350000 Total energy: -759.662848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.662848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.062848 (E_RNA) where: Base-Base interactions energy: -420.155 where: short stacking energy: -162.891 Base-Backbone interact. energy: -3.255 local terms energy: -206.653222 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -42.999 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: -129.600 (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: 112 Temperature: 0.900000 Total energy: -788.122489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.122489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.922489 (E_RNA) where: Base-Base interactions energy: -433.377 where: short stacking energy: -168.440 Base-Backbone interact. energy: -3.942 local terms energy: -217.603345 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -42.153 flat angles P-C4'-P energy: -33.707 tors. eta vs tors. theta energy: -50.151 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: 2, replica: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -784.304548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.304548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.904548 (E_RNA) where: Base-Base interactions energy: -439.290 where: short stacking energy: -171.548 Base-Backbone interact. energy: -3.006 local terms energy: -210.608671 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -42.443 flat angles C4'-P-C4' energy: -37.835 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: -131.400 (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: 112 Temperature: 1.000000 Total energy: -779.221226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.221226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.221226 (E_RNA) where: Base-Base interactions energy: -436.433 where: short stacking energy: -163.919 Base-Backbone interact. energy: -3.753 local terms energy: -213.035059 where: bonds (distance) C4'-P energy: -46.403 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -45.293 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -775.509064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.509064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.909064 (E_RNA) where: Base-Base interactions energy: -432.997 where: short stacking energy: -161.223 Base-Backbone interact. energy: -3.650 local terms energy: -209.262164 where: bonds (distance) C4'-P energy: -46.822 bonds (distance) P-C4' energy: -44.471 flat angles C4'-P-C4' energy: -39.096 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -46.999 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: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -770.956670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.956670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.556670 (E_RNA) where: Base-Base interactions energy: -420.822 where: short stacking energy: -165.531 Base-Backbone interact. energy: -2.526 local terms energy: -216.209151 where: bonds (distance) C4'-P energy: -45.414 bonds (distance) P-C4' energy: -42.788 flat angles C4'-P-C4' energy: -45.850 flat angles P-C4'-P energy: -32.932 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: -131.400 (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: 112 Temperature: 1.150000 Total energy: -751.387521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.387521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.387521 (E_RNA) where: Base-Base interactions energy: -418.866 where: short stacking energy: -158.021 Base-Backbone interact. energy: -3.020 local terms energy: -203.501141 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -41.419 flat angles C4'-P-C4' energy: -43.196 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -43.347 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -769.017868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.017868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.817868 (E_RNA) where: Base-Base interactions energy: -427.784 where: short stacking energy: -161.508 Base-Backbone interact. energy: -3.248 local terms energy: -204.786525 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -41.206 flat angles C4'-P-C4' energy: -41.348 flat angles P-C4'-P energy: -30.966 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: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -752.579517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.579517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.779517 (E_RNA) where: Base-Base interactions energy: -414.898 where: short stacking energy: -158.642 Base-Backbone interact. energy: -3.113 local terms energy: -206.768175 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -31.084 tors. eta vs tors. theta energy: -46.830 Dist. restrs. and SS energy: -127.800 (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: 112 Temperature: 1.300000 Total energy: -759.126193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.126193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.726193 (E_RNA) where: Base-Base interactions energy: -415.515 where: short stacking energy: -159.713 Base-Backbone interact. energy: -3.072 local terms energy: -209.139232 where: bonds (distance) C4'-P energy: -45.881 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -43.644 flat angles P-C4'-P energy: -33.509 tors. eta vs tors. theta energy: -44.092 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: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -746.758236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.758236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.558236 (E_RNA) where: Base-Base interactions energy: -406.334 where: short stacking energy: -149.778 Base-Backbone interact. energy: -3.249 local terms energy: -203.974899 where: bonds (distance) C4'-P energy: -45.973 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -42.696 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -43.340 Dist. restrs. and SS energy: -133.200 (S_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: -789.766201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.766201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.366201 (E_RNA) where: Base-Base interactions energy: -439.017 where: short stacking energy: -162.306 Base-Backbone interact. energy: -3.198 local terms energy: -216.151008 where: bonds (distance) C4'-P energy: -47.067 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -45.920 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: -131.400 (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: 113 Temperature: 0.950000 Total energy: -783.833303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.833303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.433303 (E_RNA) where: Base-Base interactions energy: -430.867 where: short stacking energy: -172.921 Base-Backbone interact. energy: -3.201 local terms energy: -218.365568 where: bonds (distance) C4'-P energy: -46.110 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -45.681 flat angles P-C4'-P energy: -34.420 tors. eta vs tors. theta energy: -49.096 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: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -775.037671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.037671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.037671 (E_RNA) where: Base-Base interactions energy: -435.492 where: short stacking energy: -157.068 Base-Backbone interact. energy: -4.493 local terms energy: -209.052625 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -41.423 flat angles P-C4'-P energy: -29.702 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -774.121119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.121119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.721119 (E_RNA) where: Base-Base interactions energy: -429.472 where: short stacking energy: -162.350 Base-Backbone interact. energy: -2.955 local terms energy: -210.293480 where: bonds (distance) C4'-P energy: -44.159 bonds (distance) P-C4' energy: -39.470 flat angles C4'-P-C4' energy: -43.440 flat angles P-C4'-P energy: -36.378 tors. eta vs tors. theta energy: -46.847 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: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -766.206298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.206298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.606298 (E_RNA) where: Base-Base interactions energy: -424.449 where: short stacking energy: -163.467 Base-Backbone interact. energy: -3.020 local terms energy: -209.136413 where: bonds (distance) C4'-P energy: -42.168 bonds (distance) P-C4' energy: -40.148 flat angles C4'-P-C4' energy: -45.634 flat angles P-C4'-P energy: -34.781 tors. eta vs tors. theta energy: -46.405 Dist. restrs. and SS energy: -129.600 (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: 113 Temperature: 1.150000 Total energy: -764.195673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.195673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.395673 (E_RNA) where: Base-Base interactions energy: -431.914 where: short stacking energy: -164.231 Base-Backbone interact. energy: -2.492 local terms energy: -201.989885 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -43.930 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -42.306 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: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -750.822836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.822836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.622836 (E_RNA) where: Base-Base interactions energy: -407.359 where: short stacking energy: -155.994 Base-Backbone interact. energy: -3.227 local terms energy: -207.036559 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -41.998 flat angles P-C4'-P energy: -36.075 tors. eta vs tors. theta energy: -40.209 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: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -749.348806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.348806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.148806 (E_RNA) where: Base-Base interactions energy: -410.599 where: short stacking energy: -156.122 Base-Backbone interact. energy: -3.038 local terms energy: -202.512612 where: bonds (distance) C4'-P energy: -43.693 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -41.679 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -45.723 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: 9, replica: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -744.633923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.633923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.633923 (E_RNA) where: Base-Base interactions energy: -405.765 where: short stacking energy: -156.860 Base-Backbone interact. energy: -2.918 local terms energy: -209.951563 where: bonds (distance) C4'-P energy: -42.045 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -33.284 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -741.599995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.599995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.199995 (E_RNA) where: Base-Base interactions energy: -407.419 where: short stacking energy: -161.144 Base-Backbone interact. energy: -2.945 local terms energy: -199.836045 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -39.891 flat angles C4'-P-C4' energy: -43.583 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -43.520 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: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -782.586189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.586189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.186189 (E_RNA) where: Base-Base interactions energy: -436.183 where: short stacking energy: -170.352 Base-Backbone interact. energy: -3.046 local terms energy: -211.957066 where: bonds (distance) C4'-P energy: -43.903 bonds (distance) P-C4' energy: -41.182 flat angles C4'-P-C4' energy: -46.975 flat angles P-C4'-P energy: -31.182 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: -131.400 (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: 114 Temperature: 0.950000 Total energy: -787.357467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.357467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.957467 (E_RNA) where: Base-Base interactions energy: -437.100 where: short stacking energy: -173.942 Base-Backbone interact. energy: -2.933 local terms energy: -215.924615 where: bonds (distance) C4'-P energy: -48.018 bonds (distance) P-C4' energy: -41.751 flat angles C4'-P-C4' energy: -44.070 flat angles P-C4'-P energy: -35.561 tors. eta vs tors. theta energy: -46.524 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: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -775.939297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.939297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.339297 (E_RNA) where: Base-Base interactions energy: -426.142 where: short stacking energy: -170.737 Base-Backbone interact. energy: -2.947 local terms energy: -217.249909 where: bonds (distance) C4'-P energy: -44.887 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -44.524 flat angles P-C4'-P energy: -34.461 tors. eta vs tors. theta energy: -49.519 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: 4, replica: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -774.901644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.901644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.501644 (E_RNA) where: Base-Base interactions energy: -430.849 where: short stacking energy: -166.651 Base-Backbone interact. energy: -2.978 local terms energy: -209.674713 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -44.650 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -45.438 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: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -757.279436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.279436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.679436 (E_RNA) where: Base-Base interactions energy: -421.737 where: short stacking energy: -157.275 Base-Backbone interact. energy: -3.158 local terms energy: -202.785004 where: bonds (distance) C4'-P energy: -43.588 bonds (distance) P-C4' energy: -44.268 flat angles C4'-P-C4' energy: -44.580 flat angles P-C4'-P energy: -30.052 tors. eta vs tors. theta energy: -40.296 Dist. restrs. and SS energy: -129.600 (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: 114 Temperature: 1.150000 Total energy: -763.753269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.753269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.553269 (E_RNA) where: Base-Base interactions energy: -418.536 where: short stacking energy: -162.687 Base-Backbone interact. energy: -3.000 local terms energy: -209.017697 where: bonds (distance) C4'-P energy: -48.581 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -41.681 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -44.794 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: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -753.078714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.078714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.678714 (E_RNA) where: Base-Base interactions energy: -409.256 where: short stacking energy: -151.551 Base-Backbone interact. energy: -3.585 local terms energy: -208.837237 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -45.016 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -42.535 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: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -752.888349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.888349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.488349 (E_RNA) where: Base-Base interactions energy: -414.792 where: short stacking energy: -158.175 Base-Backbone interact. energy: -3.315 local terms energy: -203.381854 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -40.917 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -42.873 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: 9, replica: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -748.039915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.039915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.639915 (E_RNA) where: Base-Base interactions energy: -402.664 where: short stacking energy: -154.967 Base-Backbone interact. energy: -3.263 local terms energy: -210.712085 where: bonds (distance) C4'-P energy: -45.190 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -42.340 flat angles P-C4'-P energy: -31.833 tors. eta vs tors. theta energy: -46.831 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: 10, replica: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -757.859106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.859106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.459106 (E_RNA) where: Base-Base interactions energy: -415.622 where: short stacking energy: -155.173 Base-Backbone interact. energy: -3.934 local terms energy: -206.902876 where: bonds (distance) C4'-P energy: -44.562 bonds (distance) P-C4' energy: -39.441 flat angles C4'-P-C4' energy: -43.504 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -45.242 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: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -784.696263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.696263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.496263 (E_RNA) where: Base-Base interactions energy: -428.704 where: short stacking energy: -168.393 Base-Backbone interact. energy: -3.291 local terms energy: -219.501264 where: bonds (distance) C4'-P energy: -47.530 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -41.792 flat angles P-C4'-P energy: -35.421 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: -133.200 (S_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: -781.182403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.182403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.982403 (E_RNA) where: Base-Base interactions energy: -436.064 where: short stacking energy: -170.012 Base-Backbone interact. energy: -1.295 local terms energy: -210.622904 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -41.710 flat angles C4'-P-C4' energy: -39.711 flat angles P-C4'-P energy: -34.519 tors. eta vs tors. theta energy: -48.425 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: 3, replica: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -776.023352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.023352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.623352 (E_RNA) where: Base-Base interactions energy: -425.568 where: short stacking energy: -166.383 Base-Backbone interact. energy: -3.089 local terms energy: -215.966315 where: bonds (distance) C4'-P energy: -45.327 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -44.900 flat angles P-C4'-P energy: -35.009 tors. eta vs tors. theta energy: -46.484 Dist. restrs. and SS energy: -131.400 (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: 115 Temperature: 1.050000 Total energy: -774.149411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.149411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.749411 (E_RNA) where: Base-Base interactions energy: -429.528 where: short stacking energy: -162.245 Base-Backbone interact. energy: -2.799 local terms energy: -210.423245 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -42.581 flat angles P-C4'-P energy: -31.324 tors. eta vs tors. theta energy: -44.761 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: 5, replica: 6 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -781.168821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.168821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.768821 (E_RNA) where: Base-Base interactions energy: -436.356 where: short stacking energy: -169.074 Base-Backbone interact. energy: -3.078 local terms energy: -210.334840 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -40.892 flat angles P-C4'-P energy: -35.263 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: -131.400 (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: 115 Temperature: 1.150000 Total energy: -764.106308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.106308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.706308 (E_RNA) where: Base-Base interactions energy: -416.750 where: short stacking energy: -157.801 Base-Backbone interact. energy: -3.068 local terms energy: -212.888475 where: bonds (distance) C4'-P energy: -45.993 bonds (distance) P-C4' energy: -43.049 flat angles C4'-P-C4' energy: -45.939 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -44.061 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: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -761.191340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.191340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.791340 (E_RNA) where: Base-Base interactions energy: -420.254 where: short stacking energy: -162.099 Base-Backbone interact. energy: -3.024 local terms energy: -206.514078 where: bonds (distance) C4'-P energy: -42.180 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -41.322 flat angles P-C4'-P energy: -31.521 tors. eta vs tors. theta energy: -47.971 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: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -757.102865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.102865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.902865 (E_RNA) where: Base-Base interactions energy: -415.754 where: short stacking energy: -157.711 Base-Backbone interact. energy: -3.297 local terms energy: -204.851362 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -44.993 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -43.402 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: 9, replica: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -758.496543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.496543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.096543 (E_RNA) where: Base-Base interactions energy: -419.744 where: short stacking energy: -160.343 Base-Backbone interact. energy: -2.963 local terms energy: -204.389475 where: bonds (distance) C4'-P energy: -46.574 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -41.907 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: -131.400 (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: 115 Temperature: 1.350000 Total energy: -760.908570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.908570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.508570 (E_RNA) where: Base-Base interactions energy: -413.942 where: short stacking energy: -160.693 Base-Backbone interact. energy: -2.919 local terms energy: -212.647268 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -41.987 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -47.300 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: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -780.582229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.582229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.382229 (E_RNA) where: Base-Base interactions energy: -437.951 where: short stacking energy: -170.277 Base-Backbone interact. energy: -1.985 local terms energy: -207.446507 where: bonds (distance) C4'-P energy: -44.856 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -38.515 flat angles P-C4'-P energy: -34.259 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: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -779.704848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.704848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.304848 (E_RNA) where: Base-Base interactions energy: -432.509 where: short stacking energy: -164.956 Base-Backbone interact. energy: -3.040 local terms energy: -212.755918 where: bonds (distance) C4'-P energy: -45.898 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -42.324 flat angles P-C4'-P energy: -33.694 tors. eta vs tors. theta energy: -47.781 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: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -776.006886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.006886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.606886 (E_RNA) where: Base-Base interactions energy: -434.461 where: short stacking energy: -167.683 Base-Backbone interact. energy: -2.970 local terms energy: -207.176325 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -34.597 tors. eta vs tors. theta energy: -46.573 Dist. restrs. and SS energy: -131.400 (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: 116 Temperature: 1.050000 Total energy: -768.430544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.430544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.230544 (E_RNA) where: Base-Base interactions energy: -421.163 where: short stacking energy: -163.111 Base-Backbone interact. energy: -3.032 local terms energy: -211.036179 where: bonds (distance) C4'-P energy: -46.324 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -40.081 flat angles P-C4'-P energy: -32.857 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: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -757.639376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.639376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.039376 (E_RNA) where: Base-Base interactions energy: -419.823 where: short stacking energy: -157.907 Base-Backbone interact. energy: -2.942 local terms energy: -205.275240 where: bonds (distance) C4'-P energy: -42.594 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -43.476 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -45.526 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: 6, replica: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -766.767784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.767784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.367784 (E_RNA) where: Base-Base interactions energy: -415.221 where: short stacking energy: -155.295 Base-Backbone interact. energy: -4.297 local terms energy: -215.850059 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -45.309 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: -131.400 (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: 116 Temperature: 1.200000 Total energy: -756.575673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.575673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.975673 (E_RNA) where: Base-Base interactions energy: -415.509 where: short stacking energy: -155.265 Base-Backbone interact. energy: -2.760 local terms energy: -208.706073 where: bonds (distance) C4'-P energy: -44.177 bonds (distance) P-C4' energy: -40.934 flat angles C4'-P-C4' energy: -44.914 flat angles P-C4'-P energy: -33.683 tors. eta vs tors. theta energy: -44.999 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: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -752.368518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.368518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.568518 (E_RNA) where: Base-Base interactions energy: -409.788 where: short stacking energy: -160.483 Base-Backbone interact. energy: -2.997 local terms energy: -211.783533 where: bonds (distance) C4'-P energy: -43.949 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -46.017 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -45.445 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: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -762.059517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.059517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.659517 (E_RNA) where: Base-Base interactions energy: -422.299 where: short stacking energy: -159.204 Base-Backbone interact. energy: -3.129 local terms energy: -205.231537 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -41.302 flat angles C4'-P-C4' energy: -41.328 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -44.254 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: 10, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -749.253461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.253461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.653461 (E_RNA) where: Base-Base interactions energy: -407.444 where: short stacking energy: -162.001 Base-Backbone interact. energy: -3.204 local terms energy: -209.005364 where: bonds (distance) C4'-P energy: -44.255 bonds (distance) P-C4' energy: -41.456 flat angles C4'-P-C4' energy: -46.321 flat angles P-C4'-P energy: -31.317 tors. eta vs tors. theta energy: -45.657 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: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -787.443270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.443270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.243270 (E_RNA) where: Base-Base interactions energy: -434.683 where: short stacking energy: -169.329 Base-Backbone interact. energy: -3.572 local terms energy: -215.988364 where: bonds (distance) C4'-P energy: -47.335 bonds (distance) P-C4' energy: -44.035 flat angles C4'-P-C4' energy: -40.837 flat angles P-C4'-P energy: -36.350 tors. eta vs tors. theta energy: -47.431 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: 2, replica: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -778.278300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.278300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.078300 (E_RNA) where: Base-Base interactions energy: -426.792 where: short stacking energy: -164.879 Base-Backbone interact. energy: -5.634 local terms energy: -212.651439 where: bonds (distance) C4'-P energy: -44.709 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -41.487 flat angles P-C4'-P energy: -31.807 tors. eta vs tors. theta energy: -48.957 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: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -781.986749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.986749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.786749 (E_RNA) where: Base-Base interactions energy: -433.843 where: short stacking energy: -166.941 Base-Backbone interact. energy: -2.665 local terms energy: -212.277994 where: bonds (distance) C4'-P energy: -47.008 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -40.787 flat angles P-C4'-P energy: -34.196 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: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -773.078901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.078901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.678901 (E_RNA) where: Base-Base interactions energy: -425.343 where: short stacking energy: -166.412 Base-Backbone interact. energy: -3.529 local terms energy: -212.806686 where: bonds (distance) C4'-P energy: -46.895 bonds (distance) P-C4' energy: -40.882 flat angles C4'-P-C4' energy: -44.134 flat angles P-C4'-P energy: -32.849 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: -131.400 (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: 117 Temperature: 1.100000 Total energy: -774.286183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.286183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.886183 (E_RNA) where: Base-Base interactions energy: -428.929 where: short stacking energy: -161.889 Base-Backbone interact. energy: -1.283 local terms energy: -212.674432 where: bonds (distance) C4'-P energy: -45.642 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -42.749 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -46.739 Dist. restrs. and SS energy: -131.400 (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: 117 Temperature: 1.150000 Total energy: -761.021743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.021743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.421743 (E_RNA) where: Base-Base interactions energy: -412.721 where: short stacking energy: -159.790 Base-Backbone interact. energy: -2.988 local terms energy: -215.713521 where: bonds (distance) C4'-P energy: -48.907 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -46.189 flat angles P-C4'-P energy: -33.288 tors. eta vs tors. theta energy: -44.642 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: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -761.718352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.718352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.318352 (E_RNA) where: Base-Base interactions energy: -418.483 where: short stacking energy: -159.382 Base-Backbone interact. energy: -3.890 local terms energy: -207.945184 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -43.048 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -44.823 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: 8, replica: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -760.196971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.196971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.796971 (E_RNA) where: Base-Base interactions energy: -417.694 where: short stacking energy: -165.042 Base-Backbone interact. energy: -3.116 local terms energy: -207.986176 where: bonds (distance) C4'-P energy: -46.168 bonds (distance) P-C4' energy: -43.315 flat angles C4'-P-C4' energy: -42.481 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -43.480 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: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -761.809233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.809233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.409233 (E_RNA) where: Base-Base interactions energy: -416.782 where: short stacking energy: -154.046 Base-Backbone interact. energy: -2.458 local terms energy: -211.169571 where: bonds (distance) C4'-P energy: -48.043 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -43.535 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -42.346 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: 10, replica: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -748.259961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.259961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.659961 (E_RNA) where: Base-Base interactions energy: -412.338 where: short stacking energy: -160.878 Base-Backbone interact. energy: -3.745 local terms energy: -202.577021 where: bonds (distance) C4'-P energy: -41.920 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -42.241 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: -129.600 (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: 118 Temperature: 0.900000 Total energy: -781.689347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.689347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.289347 (E_RNA) where: Base-Base interactions energy: -433.890 where: short stacking energy: -165.400 Base-Backbone interact. energy: -4.107 local terms energy: -212.292072 where: bonds (distance) C4'-P energy: -46.954 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -42.219 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -47.894 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: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -784.721683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.721683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.321683 (E_RNA) where: Base-Base interactions energy: -441.189 where: short stacking energy: -167.653 Base-Backbone interact. energy: -3.324 local terms energy: -208.808773 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -40.843 flat angles C4'-P-C4' energy: -44.644 flat angles P-C4'-P energy: -33.014 tors. eta vs tors. theta energy: -44.182 Dist. restrs. and SS energy: -131.400 (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: 118 Temperature: 1.000000 Total energy: -772.115012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.115012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.715012 (E_RNA) where: Base-Base interactions energy: -429.111 where: short stacking energy: -165.544 Base-Backbone interact. energy: -3.166 local terms energy: -208.437609 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -42.888 flat angles C4'-P-C4' energy: -40.552 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -44.465 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: 4, replica: 8 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -770.564461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.564461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.164461 (E_RNA) where: Base-Base interactions energy: -426.840 where: short stacking energy: -162.031 Base-Backbone interact. energy: -2.913 local terms energy: -209.411120 where: bonds (distance) C4'-P energy: -42.901 bonds (distance) P-C4' energy: -41.090 flat angles C4'-P-C4' energy: -40.733 flat angles P-C4'-P energy: -37.503 tors. eta vs tors. theta energy: -47.184 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: 5, replica: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -763.373101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.373101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.573101 (E_RNA) where: Base-Base interactions energy: -418.762 where: short stacking energy: -167.939 Base-Backbone interact. energy: -3.516 local terms energy: -213.295063 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -41.121 flat angles C4'-P-C4' energy: -44.693 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: -127.800 (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: 118 Temperature: 1.150000 Total energy: -770.875443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.875443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.675443 (E_RNA) where: Base-Base interactions energy: -424.435 where: short stacking energy: -160.520 Base-Backbone interact. energy: -2.528 local terms energy: -210.712863 where: bonds (distance) C4'-P energy: -47.628 bonds (distance) P-C4' energy: -43.658 flat angles C4'-P-C4' energy: -44.469 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -46.026 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: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -762.892664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.892664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.092664 (E_RNA) where: Base-Base interactions energy: -421.341 where: short stacking energy: -158.745 Base-Backbone interact. energy: -4.728 local terms energy: -209.024259 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -43.447 flat angles C4'-P-C4' energy: -43.984 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -45.049 Dist. restrs. and SS energy: -127.800 (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: 118 Temperature: 1.250000 Total energy: -758.498610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.498610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.098610 (E_RNA) where: Base-Base interactions energy: -417.785 where: short stacking energy: -162.178 Base-Backbone interact. energy: -1.894 local terms energy: -207.420171 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -43.058 flat angles P-C4'-P energy: -34.424 tors. eta vs tors. theta energy: -46.708 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: 9, replica: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -750.254907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.254907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.854907 (E_RNA) where: Base-Base interactions energy: -402.374 where: short stacking energy: -151.294 Base-Backbone interact. energy: -3.000 local terms energy: -213.480419 where: bonds (distance) C4'-P energy: -46.457 bonds (distance) P-C4' energy: -42.460 flat angles C4'-P-C4' energy: -43.817 flat angles P-C4'-P energy: -34.615 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: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -766.419707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.419707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.019707 (E_RNA) where: Base-Base interactions energy: -427.891 where: short stacking energy: -166.614 Base-Backbone interact. energy: -3.572 local terms energy: -203.557459 where: bonds (distance) C4'-P energy: -41.548 bonds (distance) P-C4' energy: -41.233 flat angles C4'-P-C4' energy: -41.803 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: -131.400 (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: 119 Temperature: 0.900000 Total energy: -776.472273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.472273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.672273 (E_RNA) where: Base-Base interactions energy: -433.763 where: short stacking energy: -166.769 Base-Backbone interact. energy: -2.951 local terms energy: -211.957917 where: bonds (distance) C4'-P energy: -43.659 bonds (distance) P-C4' energy: -44.775 flat angles C4'-P-C4' energy: -42.904 flat angles P-C4'-P energy: -31.879 tors. eta vs tors. theta energy: -48.741 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: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -779.956960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.956960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.556960 (E_RNA) where: Base-Base interactions energy: -431.622 where: short stacking energy: -174.837 Base-Backbone interact. energy: -2.980 local terms energy: -213.954658 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -39.242 flat angles C4'-P-C4' energy: -45.341 flat angles P-C4'-P energy: -32.171 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: -131.400 (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: 119 Temperature: 1.000000 Total energy: -780.029536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.029536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.629536 (E_RNA) where: Base-Base interactions energy: -430.290 where: short stacking energy: -170.688 Base-Backbone interact. energy: -3.861 local terms energy: -214.478699 where: bonds (distance) C4'-P energy: -46.854 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -45.423 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -48.738 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: 4, replica: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -760.486859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.486859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.286859 (E_RNA) where: Base-Base interactions energy: -414.318 where: short stacking energy: -155.006 Base-Backbone interact. energy: -3.680 local terms energy: -209.288910 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -41.030 flat angles C4'-P-C4' energy: -46.655 flat angles P-C4'-P energy: -33.286 tors. eta vs tors. theta energy: -44.767 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -771.062950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.062950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.462950 (E_RNA) where: Base-Base interactions energy: -424.298 where: short stacking energy: -164.251 Base-Backbone interact. energy: -3.272 local terms energy: -213.893071 where: bonds (distance) C4'-P energy: -46.477 bonds (distance) P-C4' energy: -41.273 flat angles C4'-P-C4' energy: -43.300 flat angles P-C4'-P energy: -35.281 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: -129.600 (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: 119 Temperature: 1.150000 Total energy: -775.691749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.691749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.091749 (E_RNA) where: Base-Base interactions energy: -424.685 where: short stacking energy: -164.909 Base-Backbone interact. energy: -2.943 local terms energy: -218.464149 where: bonds (distance) C4'-P energy: -48.258 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -34.278 tors. eta vs tors. theta energy: -46.192 Dist. restrs. and SS energy: -129.600 (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: 119 Temperature: 1.200000 Total energy: -768.246416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.246416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.646416 (E_RNA) where: Base-Base interactions energy: -426.555 where: short stacking energy: -164.974 Base-Backbone interact. energy: -2.830 local terms energy: -209.261498 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -40.983 flat angles C4'-P-C4' energy: -42.525 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: -129.600 (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: 119 Temperature: 1.250000 Total energy: -759.700628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.700628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.100628 (E_RNA) where: Base-Base interactions energy: -422.004 where: short stacking energy: -153.736 Base-Backbone interact. energy: -2.971 local terms energy: -205.125828 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -42.158 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -45.052 Dist. restrs. and SS energy: -129.600 (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: 119 Temperature: 1.300000 Total energy: -760.690733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.690733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.290733 (E_RNA) where: Base-Base interactions energy: -423.859 where: short stacking energy: -162.353 Base-Backbone interact. energy: -3.058 local terms energy: -202.373550 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -42.770 flat angles P-C4'-P energy: -32.938 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: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -749.616212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.616212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.216212 (E_RNA) where: Base-Base interactions energy: -408.965 where: short stacking energy: -151.484 Base-Backbone interact. energy: -2.158 local terms energy: -207.093789 where: bonds (distance) C4'-P energy: -43.745 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -42.838 flat angles P-C4'-P energy: -32.914 tors. eta vs tors. theta energy: -42.589 Dist. restrs. and SS energy: -131.400 (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: 120 Temperature: 0.900000 Total energy: -787.731529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.731529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.131529 (E_RNA) where: Base-Base interactions energy: -438.171 where: short stacking energy: -167.051 Base-Backbone interact. energy: -4.074 local terms energy: -215.885928 where: bonds (distance) C4'-P energy: -46.441 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -43.410 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -47.951 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: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -769.590298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.590298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.790298 (E_RNA) where: Base-Base interactions energy: -428.275 where: short stacking energy: -159.223 Base-Backbone interact. energy: -3.196 local terms energy: -210.319399 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -43.412 flat angles C4'-P-C4' energy: -44.508 flat angles P-C4'-P energy: -32.613 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: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -772.510106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.510106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.910106 (E_RNA) where: Base-Base interactions energy: -428.615 where: short stacking energy: -168.450 Base-Backbone interact. energy: -3.007 local terms energy: -211.288402 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -32.200 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: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -778.461206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.461206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.861206 (E_RNA) where: Base-Base interactions energy: -430.817 where: short stacking energy: -166.450 Base-Backbone interact. energy: -3.096 local terms energy: -214.947973 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -42.847 flat angles P-C4'-P energy: -36.230 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: -129.600 (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: 120 Temperature: 1.100000 Total energy: -775.076357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.076357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.676357 (E_RNA) where: Base-Base interactions energy: -424.350 where: short stacking energy: -164.436 Base-Backbone interact. energy: -2.947 local terms energy: -216.378903 where: bonds (distance) C4'-P energy: -45.192 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -43.595 flat angles P-C4'-P energy: -33.777 tors. eta vs tors. theta energy: -49.559 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: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -762.892869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.892869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.492869 (E_RNA) where: Base-Base interactions energy: -420.083 where: short stacking energy: -161.299 Base-Backbone interact. energy: -3.400 local terms energy: -208.009154 where: bonds (distance) C4'-P energy: -43.296 bonds (distance) P-C4' energy: -43.386 flat angles C4'-P-C4' energy: -42.645 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -45.039 Dist. restrs. and SS energy: -131.400 (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: 120 Temperature: 1.200000 Total energy: -763.405501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.405501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.005501 (E_RNA) where: Base-Base interactions energy: -419.403 where: short stacking energy: -165.358 Base-Backbone interact. energy: -3.067 local terms energy: -209.535886 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -41.308 flat angles P-C4'-P energy: -34.172 tors. eta vs tors. theta energy: -44.314 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: 8, replica: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -758.019737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.019737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.219737 (E_RNA) where: Base-Base interactions energy: -422.485 where: short stacking energy: -162.372 Base-Backbone interact. energy: -3.618 local terms energy: -204.117026 where: bonds (distance) C4'-P energy: -43.153 bonds (distance) P-C4' energy: -41.740 flat angles C4'-P-C4' energy: -39.983 flat angles P-C4'-P energy: -30.922 tors. eta vs tors. theta energy: -48.320 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: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -760.910464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.910464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.910464 (E_RNA) where: Base-Base interactions energy: -420.138 where: short stacking energy: -164.681 Base-Backbone interact. energy: -3.922 local terms energy: -210.850273 where: bonds (distance) C4'-P energy: -46.920 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -41.911 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -46.545 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -741.755222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.755222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.155222 (E_RNA) where: Base-Base interactions energy: -401.306 where: short stacking energy: -155.201 Base-Backbone interact. energy: -3.852 local terms energy: -206.997830 where: bonds (distance) C4'-P energy: -46.512 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -42.470 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: -129.600 (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: 121 Temperature: 0.900000 Total energy: -786.807686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.807686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.407686 (E_RNA) where: Base-Base interactions energy: -440.669 where: short stacking energy: -169.272 Base-Backbone interact. energy: -3.093 local terms energy: -211.645991 where: bonds (distance) C4'-P energy: -47.161 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -44.019 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -46.362 Dist. restrs. and SS energy: -131.400 (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: 121 Temperature: 0.950000 Total energy: -778.468552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.468552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.868552 (E_RNA) where: Base-Base interactions energy: -429.750 where: short stacking energy: -164.768 Base-Backbone interact. energy: -3.185 local terms energy: -215.933379 where: bonds (distance) C4'-P energy: -45.678 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -43.818 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: -129.600 (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: 121 Temperature: 1.000000 Total energy: -775.361454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.361454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.961454 (E_RNA) where: Base-Base interactions energy: -434.142 where: short stacking energy: -166.642 Base-Backbone interact. energy: -2.998 local terms energy: -206.821791 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -40.021 flat angles C4'-P-C4' energy: -44.871 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: -47.078 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: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -778.039194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.039194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.639194 (E_RNA) where: Base-Base interactions energy: -431.449 where: short stacking energy: -166.631 Base-Backbone interact. energy: -3.175 local terms energy: -212.015191 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -44.669 flat angles C4'-P-C4' energy: -43.684 flat angles P-C4'-P energy: -32.207 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: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -771.407690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.407690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.007690 (E_RNA) where: Base-Base interactions energy: -421.301 where: short stacking energy: -163.571 Base-Backbone interact. energy: -4.902 local terms energy: -213.805007 where: bonds (distance) C4'-P energy: -45.995 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -43.008 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -49.487 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: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -773.641041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.641041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.241041 (E_RNA) where: Base-Base interactions energy: -425.298 where: short stacking energy: -165.812 Base-Backbone interact. energy: -2.939 local terms energy: -214.004169 where: bonds (distance) C4'-P energy: -45.449 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -45.002 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -47.237 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: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -764.372972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.372972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.972972 (E_RNA) where: Base-Base interactions energy: -426.889 where: short stacking energy: -162.768 Base-Backbone interact. energy: -3.334 local terms energy: -202.750117 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -41.355 flat angles C4'-P-C4' energy: -39.371 flat angles P-C4'-P energy: -31.025 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: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -766.144777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.144777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.144777 (E_RNA) where: Base-Base interactions energy: -423.169 where: short stacking energy: -168.800 Base-Backbone interact. energy: -2.985 local terms energy: -213.990189 where: bonds (distance) C4'-P energy: -40.801 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -47.575 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -760.700013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.700013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.300013 (E_RNA) where: Base-Base interactions energy: -419.858 where: short stacking energy: -164.898 Base-Backbone interact. energy: -2.658 local terms energy: -206.784070 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -40.045 flat angles C4'-P-C4' energy: -45.540 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -44.900 Dist. restrs. and SS energy: -131.400 (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: 121 Temperature: 1.350000 Total energy: -746.279882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.279882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.079882 (E_RNA) where: Base-Base interactions energy: -407.293 where: short stacking energy: -161.917 Base-Backbone interact. energy: -1.973 local terms energy: -203.813192 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -42.302 flat angles P-C4'-P energy: -33.794 tors. eta vs tors. theta energy: -42.624 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: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -780.247673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.247673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.847673 (E_RNA) where: Base-Base interactions energy: -433.436 where: short stacking energy: -163.069 Base-Backbone interact. energy: -2.958 local terms energy: -212.453974 where: bonds (distance) C4'-P energy: -43.853 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -43.969 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -45.699 Dist. restrs. and SS energy: -131.400 (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: 122 Temperature: 0.950000 Total energy: -779.287567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.287567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.087567 (E_RNA) where: Base-Base interactions energy: -424.818 where: short stacking energy: -165.106 Base-Backbone interact. energy: -2.948 local terms energy: -218.321615 where: bonds (distance) C4'-P energy: -44.023 bonds (distance) P-C4' energy: -44.962 flat angles C4'-P-C4' energy: -46.641 flat angles P-C4'-P energy: -33.273 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: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -785.836237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.836237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.436237 (E_RNA) where: Base-Base interactions energy: -434.531 where: short stacking energy: -166.627 Base-Backbone interact. energy: -3.526 local terms energy: -216.378774 where: bonds (distance) C4'-P energy: -46.896 bonds (distance) P-C4' energy: -43.633 flat angles C4'-P-C4' energy: -41.716 flat angles P-C4'-P energy: -35.333 tors. eta vs tors. theta energy: -48.801 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: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -774.168672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.168672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.968672 (E_RNA) where: Base-Base interactions energy: -423.399 where: short stacking energy: -165.049 Base-Backbone interact. energy: -2.931 local terms energy: -214.638285 where: bonds (distance) C4'-P energy: -47.111 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -42.265 flat angles P-C4'-P energy: -36.281 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: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -766.805598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.805598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.405598 (E_RNA) where: Base-Base interactions energy: -414.867 where: short stacking energy: -158.246 Base-Backbone interact. energy: -3.248 local terms energy: -217.290909 where: bonds (distance) C4'-P energy: -45.840 bonds (distance) P-C4' energy: -42.354 flat angles C4'-P-C4' energy: -44.957 flat angles P-C4'-P energy: -35.516 tors. eta vs tors. theta energy: -48.624 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: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -762.063755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.063755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.463755 (E_RNA) where: Base-Base interactions energy: -426.737 where: short stacking energy: -166.753 Base-Backbone interact. energy: -3.143 local terms energy: -202.583113 where: bonds (distance) C4'-P energy: -43.231 bonds (distance) P-C4' energy: -41.567 flat angles C4'-P-C4' energy: -40.115 flat angles P-C4'-P energy: -33.765 tors. eta vs tors. theta energy: -43.905 Dist. restrs. and SS energy: -129.600 (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: 122 Temperature: 1.200000 Total energy: -764.242473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.242473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.442473 (E_RNA) where: Base-Base interactions energy: -422.968 where: short stacking energy: -161.800 Base-Backbone interact. energy: -3.057 local terms energy: -210.417562 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -42.838 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -48.208 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: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -761.305584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.305584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.105584 (E_RNA) where: Base-Base interactions energy: -422.894 where: short stacking energy: -160.450 Base-Backbone interact. energy: -2.997 local terms energy: -211.214700 where: bonds (distance) C4'-P energy: -46.573 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -44.811 flat angles P-C4'-P energy: -34.033 tors. eta vs tors. theta energy: -45.450 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -750.775626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.775626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.775626 (E_RNA) where: Base-Base interactions energy: -416.789 where: short stacking energy: -157.827 Base-Backbone interact. energy: -1.992 local terms energy: -205.994830 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -44.100 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -45.346 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -751.519201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.519201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.719201 (E_RNA) where: Base-Base interactions energy: -417.674 where: short stacking energy: -164.878 Base-Backbone interact. energy: -3.073 local terms energy: -202.972837 where: bonds (distance) C4'-P energy: -41.224 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -42.816 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -43.754 Dist. restrs. and SS energy: -127.800 (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: 123 Temperature: 0.900000 Total energy: -791.301196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.301196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.901196 (E_RNA) where: Base-Base interactions energy: -441.763 where: short stacking energy: -174.550 Base-Backbone interact. energy: -4.377 local terms energy: -213.761398 where: bonds (distance) C4'-P energy: -39.879 bonds (distance) P-C4' energy: -44.704 flat angles C4'-P-C4' energy: -42.978 flat angles P-C4'-P energy: -37.234 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: -131.400 (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: 123 Temperature: 0.950000 Total energy: -785.413380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.413380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.013380 (E_RNA) where: Base-Base interactions energy: -433.333 where: short stacking energy: -168.188 Base-Backbone interact. energy: -3.838 local terms energy: -216.842319 where: bonds (distance) C4'-P energy: -46.111 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -40.877 flat angles P-C4'-P energy: -35.252 tors. eta vs tors. theta energy: -49.744 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: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -777.846855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.846855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.446855 (E_RNA) where: Base-Base interactions energy: -427.289 where: short stacking energy: -168.611 Base-Backbone interact. energy: -2.892 local terms energy: -216.266552 where: bonds (distance) C4'-P energy: -46.392 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -44.564 flat angles P-C4'-P energy: -33.730 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: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -775.813278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.813278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.413278 (E_RNA) where: Base-Base interactions energy: -430.220 where: short stacking energy: -164.096 Base-Backbone interact. energy: -3.697 local terms energy: -210.495916 where: bonds (distance) C4'-P energy: -46.055 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -40.098 flat angles P-C4'-P energy: -35.965 tors. eta vs tors. theta energy: -45.453 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: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -764.873062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.873062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.273062 (E_RNA) where: Base-Base interactions energy: -421.101 where: short stacking energy: -168.988 Base-Backbone interact. energy: -3.121 local terms energy: -211.050873 where: bonds (distance) C4'-P energy: -44.885 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -43.346 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -46.152 Dist. restrs. and SS energy: -129.600 (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: 123 Temperature: 1.150000 Total energy: -766.141850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.141850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.541850 (E_RNA) where: Base-Base interactions energy: -420.029 where: short stacking energy: -165.670 Base-Backbone interact. energy: -3.095 local terms energy: -213.417924 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -41.664 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -33.959 tors. eta vs tors. theta energy: -48.639 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: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -759.060181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.060181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.260181 (E_RNA) where: Base-Base interactions energy: -418.673 where: short stacking energy: -162.404 Base-Backbone interact. energy: -3.595 local terms energy: -208.991737 where: bonds (distance) C4'-P energy: -44.789 bonds (distance) P-C4' energy: -43.007 flat angles C4'-P-C4' energy: -43.722 flat angles P-C4'-P energy: -33.249 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: 8, replica: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -759.003979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.003979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.003979 (E_RNA) where: Base-Base interactions energy: -421.821 where: short stacking energy: -163.359 Base-Backbone interact. energy: -3.022 local terms energy: -208.161017 where: bonds (distance) C4'-P energy: -44.388 bonds (distance) P-C4' energy: -39.620 flat angles C4'-P-C4' energy: -46.748 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -755.950995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.950995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.750995 (E_RNA) where: Base-Base interactions energy: -413.792 where: short stacking energy: -157.361 Base-Backbone interact. energy: -3.112 local terms energy: -205.847570 where: bonds (distance) C4'-P energy: -42.828 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -41.763 flat angles P-C4'-P energy: -33.130 tors. eta vs tors. theta energy: -43.767 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -752.995454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.995454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.595454 (E_RNA) where: Base-Base interactions energy: -411.779 where: short stacking energy: -155.825 Base-Backbone interact. energy: -2.936 local terms energy: -206.880761 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -41.046 flat angles C4'-P-C4' energy: -44.279 flat angles P-C4'-P energy: -32.700 tors. eta vs tors. theta energy: -43.844 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: 1, replica: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -788.831493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.831493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.431493 (E_RNA) where: Base-Base interactions energy: -438.831 where: short stacking energy: -171.662 Base-Backbone interact. energy: -3.216 local terms energy: -215.384104 where: bonds (distance) C4'-P energy: -45.601 bonds (distance) P-C4' energy: -44.057 flat angles C4'-P-C4' energy: -44.553 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: -131.400 (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: 124 Temperature: 0.950000 Total energy: -788.744948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.744948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.344948 (E_RNA) where: Base-Base interactions energy: -441.161 where: short stacking energy: -168.817 Base-Backbone interact. energy: -4.082 local terms energy: -212.102092 where: bonds (distance) C4'-P energy: -47.600 bonds (distance) P-C4' energy: -42.695 flat angles C4'-P-C4' energy: -42.330 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: -131.400 (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: 124 Temperature: 1.000000 Total energy: -779.816452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.816452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.216452 (E_RNA) where: Base-Base interactions energy: -431.755 where: short stacking energy: -172.095 Base-Backbone interact. energy: -2.968 local terms energy: -215.493602 where: bonds (distance) C4'-P energy: -46.279 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -43.649 flat angles P-C4'-P energy: -32.394 tors. eta vs tors. theta energy: -48.756 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: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -770.959314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.959314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.559314 (E_RNA) where: Base-Base interactions energy: -423.766 where: short stacking energy: -164.117 Base-Backbone interact. energy: -4.929 local terms energy: -210.864571 where: bonds (distance) C4'-P energy: -46.138 bonds (distance) P-C4' energy: -41.667 flat angles C4'-P-C4' energy: -43.564 flat angles P-C4'-P energy: -34.019 tors. eta vs tors. theta energy: -45.476 Dist. restrs. and SS energy: -131.400 (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: 124 Temperature: 1.100000 Total energy: -765.753200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.753200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.553200 (E_RNA) where: Base-Base interactions energy: -423.667 where: short stacking energy: -168.268 Base-Backbone interact. energy: -4.240 local terms energy: -204.646293 where: bonds (distance) C4'-P energy: -40.078 bonds (distance) P-C4' energy: -42.727 flat angles C4'-P-C4' energy: -46.109 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -46.630 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: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -760.916087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.916087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.916087 (E_RNA) where: Base-Base interactions energy: -420.792 where: short stacking energy: -159.993 Base-Backbone interact. energy: -2.383 local terms energy: -211.740945 where: bonds (distance) C4'-P energy: -45.687 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -44.752 flat angles P-C4'-P energy: -32.940 tors. eta vs tors. theta energy: -45.289 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -756.409766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.409766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.009766 (E_RNA) where: Base-Base interactions energy: -417.663 where: short stacking energy: -166.377 Base-Backbone interact. energy: -5.008 local terms energy: -202.338796 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -39.695 flat angles C4'-P-C4' energy: -39.800 flat angles P-C4'-P energy: -32.869 tors. eta vs tors. theta energy: -46.118 Dist. restrs. and SS energy: -131.400 (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: 124 Temperature: 1.250000 Total energy: -752.394622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.394622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.994622 (E_RNA) where: Base-Base interactions energy: -414.708 where: short stacking energy: -161.786 Base-Backbone interact. energy: -2.525 local terms energy: -203.761669 where: bonds (distance) C4'-P energy: -40.674 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -41.057 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -46.629 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: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -758.140178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.140178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.340178 (E_RNA) where: Base-Base interactions energy: -421.133 where: short stacking energy: -154.066 Base-Backbone interact. energy: -3.835 local terms energy: -205.372118 where: bonds (distance) C4'-P energy: -43.046 bonds (distance) P-C4' energy: -40.806 flat angles C4'-P-C4' energy: -44.494 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -44.188 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: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -746.656865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.656865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.856865 (E_RNA) where: Base-Base interactions energy: -410.506 where: short stacking energy: -163.854 Base-Backbone interact. energy: -2.966 local terms energy: -205.385405 where: bonds (distance) C4'-P energy: -43.759 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -43.534 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -46.483 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: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -794.316823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.316823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.916823 (E_RNA) where: Base-Base interactions energy: -446.234 where: short stacking energy: -171.257 Base-Backbone interact. energy: -3.128 local terms energy: -213.554674 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -42.800 flat angles C4'-P-C4' energy: -40.175 flat angles P-C4'-P energy: -34.374 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: -131.400 (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: 125 Temperature: 0.950000 Total energy: -784.741850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.741850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.341850 (E_RNA) where: Base-Base interactions energy: -438.154 where: short stacking energy: -169.650 Base-Backbone interact. energy: -2.718 local terms energy: -212.470126 where: bonds (distance) C4'-P energy: -42.619 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -42.920 flat angles P-C4'-P energy: -35.111 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: -131.400 (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: 125 Temperature: 1.000000 Total energy: -782.106799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.106799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.706799 (E_RNA) where: Base-Base interactions energy: -437.013 where: short stacking energy: -159.723 Base-Backbone interact. energy: -2.823 local terms energy: -210.871266 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -41.767 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -47.833 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: 4, replica: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -769.721810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.721810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.321810 (E_RNA) where: Base-Base interactions energy: -424.233 where: short stacking energy: -160.950 Base-Backbone interact. energy: -3.229 local terms energy: -210.859489 where: bonds (distance) C4'-P energy: -46.804 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -42.337 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -45.317 Dist. restrs. and SS energy: -131.400 (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: 125 Temperature: 1.100000 Total energy: -768.718697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.718697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.718697 (E_RNA) where: Base-Base interactions energy: -429.713 where: short stacking energy: -163.693 Base-Backbone interact. energy: -2.990 local terms energy: -210.015284 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -40.772 flat angles C4'-P-C4' energy: -44.826 flat angles P-C4'-P energy: -31.084 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -768.912467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.912467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.912467 (E_RNA) where: Base-Base interactions energy: -427.377 where: short stacking energy: -160.571 Base-Backbone interact. energy: -3.060 local terms energy: -212.475723 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -43.155 flat angles P-C4'-P energy: -35.923 tors. eta vs tors. theta energy: -43.492 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -756.849094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.849094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.249094 (E_RNA) where: Base-Base interactions energy: -417.083 where: short stacking energy: -162.835 Base-Backbone interact. energy: -2.987 local terms energy: -207.179780 where: bonds (distance) C4'-P energy: -46.283 bonds (distance) P-C4' energy: -40.377 flat angles C4'-P-C4' energy: -45.644 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -45.870 Dist. restrs. and SS energy: -129.600 (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: 125 Temperature: 1.250000 Total energy: -756.509393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.509393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.909393 (E_RNA) where: Base-Base interactions energy: -420.956 where: short stacking energy: -160.187 Base-Backbone interact. energy: -2.890 local terms energy: -203.063585 where: bonds (distance) C4'-P energy: -45.393 bonds (distance) P-C4' energy: -43.634 flat angles C4'-P-C4' energy: -38.850 flat angles P-C4'-P energy: -29.735 tors. eta vs tors. theta energy: -45.451 Dist. restrs. and SS energy: -129.600 (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: 125 Temperature: 1.300000 Total energy: -751.091340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.091340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.291340 (E_RNA) where: Base-Base interactions energy: -414.721 where: short stacking energy: -159.200 Base-Backbone interact. energy: -3.055 local terms energy: -205.515596 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -44.172 flat angles P-C4'-P energy: -32.164 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: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -751.337417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.337417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.337417 (E_RNA) where: Base-Base interactions energy: -416.609 where: short stacking energy: -163.333 Base-Backbone interact. energy: -3.260 local terms energy: -205.468498 where: bonds (distance) C4'-P energy: -43.382 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -43.750 flat angles P-C4'-P energy: -29.976 tors. eta vs tors. theta energy: -43.875 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -789.729313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.729313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.329313 (E_RNA) where: Base-Base interactions energy: -441.627 where: short stacking energy: -169.838 Base-Backbone interact. energy: -3.852 local terms energy: -212.849846 where: bonds (distance) C4'-P energy: -46.883 bonds (distance) P-C4' energy: -43.413 flat angles C4'-P-C4' energy: -45.254 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: -131.400 (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: 126 Temperature: 0.950000 Total energy: -794.797430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.797430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.397430 (E_RNA) where: Base-Base interactions energy: -442.730 where: short stacking energy: -174.394 Base-Backbone interact. energy: -3.168 local terms energy: -217.499367 where: bonds (distance) C4'-P energy: -47.418 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -44.564 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: -131.400 (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: -783.207415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.207415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.007415 (E_RNA) where: Base-Base interactions energy: -431.195 where: short stacking energy: -167.295 Base-Backbone interact. energy: -2.967 local terms energy: -215.845575 where: bonds (distance) C4'-P energy: -48.377 bonds (distance) P-C4' energy: -42.609 flat angles C4'-P-C4' energy: -45.380 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -50.236 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: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -766.446349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.446349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.246349 (E_RNA) where: Base-Base interactions energy: -428.837 where: short stacking energy: -164.957 Base-Backbone interact. energy: -2.858 local terms energy: -201.551494 where: bonds (distance) C4'-P energy: -41.195 bonds (distance) P-C4' energy: -38.978 flat angles C4'-P-C4' energy: -44.917 flat angles P-C4'-P energy: -30.268 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: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -764.957570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.957570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.357570 (E_RNA) where: Base-Base interactions energy: -420.629 where: short stacking energy: -158.518 Base-Backbone interact. energy: -2.981 local terms energy: -211.747109 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -44.189 flat angles C4'-P-C4' energy: -43.182 flat angles P-C4'-P energy: -33.576 tors. eta vs tors. theta energy: -46.584 Dist. restrs. and SS energy: -129.600 (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: 126 Temperature: 1.150000 Total energy: -757.934754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.934754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.134754 (E_RNA) where: Base-Base interactions energy: -423.188 where: short stacking energy: -152.970 Base-Backbone interact. energy: -3.537 local terms energy: -203.410326 where: bonds (distance) C4'-P energy: -42.068 bonds (distance) P-C4' energy: -41.631 flat angles C4'-P-C4' energy: -44.166 flat angles P-C4'-P energy: -32.026 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: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -769.788586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.788586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.388586 (E_RNA) where: Base-Base interactions energy: -426.145 where: short stacking energy: -163.347 Base-Backbone interact. energy: -3.127 local terms energy: -209.116618 where: bonds (distance) C4'-P energy: -45.468 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -40.510 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -46.717 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: 8, replica: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -761.231297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.231297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.831297 (E_RNA) where: Base-Base interactions energy: -416.159 where: short stacking energy: -157.543 Base-Backbone interact. energy: -3.335 local terms energy: -210.337241 where: bonds (distance) C4'-P energy: -45.774 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -40.249 flat angles P-C4'-P energy: -35.581 tors. eta vs tors. theta energy: -45.553 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: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -754.188066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.188066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.988066 (E_RNA) where: Base-Base interactions energy: -411.448 where: short stacking energy: -152.171 Base-Backbone interact. energy: -3.076 local terms energy: -206.464717 where: bonds (distance) C4'-P energy: -45.045 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -32.266 tors. eta vs tors. theta energy: -45.351 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: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -767.038112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.038112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.638112 (E_RNA) where: Base-Base interactions energy: -421.314 where: short stacking energy: -166.984 Base-Backbone interact. energy: -2.975 local terms energy: -211.349238 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -40.514 flat angles P-C4'-P energy: -34.306 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: -131.400 (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: 127 Temperature: 0.900000 Total energy: -789.995898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.995898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.595898 (E_RNA) where: Base-Base interactions energy: -444.687 where: short stacking energy: -173.306 Base-Backbone interact. energy: -2.982 local terms energy: -210.926510 where: bonds (distance) C4'-P energy: -46.109 bonds (distance) P-C4' energy: -41.888 flat angles C4'-P-C4' energy: -41.677 flat angles P-C4'-P energy: -32.387 tors. eta vs tors. theta energy: -48.866 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: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -779.702983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.702983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.302983 (E_RNA) where: Base-Base interactions energy: -435.934 where: short stacking energy: -170.812 Base-Backbone interact. energy: -3.004 local terms energy: -209.365500 where: bonds (distance) C4'-P energy: -46.475 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -39.257 flat angles P-C4'-P energy: -31.940 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: 3, replica: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -788.483416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.483416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.283416 (E_RNA) where: Base-Base interactions energy: -438.797 where: short stacking energy: -169.460 Base-Backbone interact. energy: -3.087 local terms energy: -213.399271 where: bonds (distance) C4'-P energy: -43.233 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -43.484 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: -49.760 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: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -770.297112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.297112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.897112 (E_RNA) where: Base-Base interactions energy: -422.977 where: short stacking energy: -160.672 Base-Backbone interact. energy: -3.386 local terms energy: -212.533853 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -44.007 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -47.077 Dist. restrs. and SS energy: -131.400 (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: 127 Temperature: 1.100000 Total energy: -772.941212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.941212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.541212 (E_RNA) where: Base-Base interactions energy: -423.381 where: short stacking energy: -162.726 Base-Backbone interact. energy: -3.558 local terms energy: -214.601792 where: bonds (distance) C4'-P energy: -44.154 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -46.117 flat angles P-C4'-P energy: -34.368 tors. eta vs tors. theta energy: -46.185 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: 6, replica: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -773.264586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.264586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.864586 (E_RNA) where: Base-Base interactions energy: -427.326 where: short stacking energy: -167.015 Base-Backbone interact. energy: -2.538 local terms energy: -212.000453 where: bonds (distance) C4'-P energy: -47.363 bonds (distance) P-C4' energy: -39.419 flat angles C4'-P-C4' energy: -42.562 flat angles P-C4'-P energy: -33.654 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: -131.400 (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: 127 Temperature: 1.200000 Total energy: -755.112427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.112427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.512427 (E_RNA) where: Base-Base interactions energy: -417.001 where: short stacking energy: -154.278 Base-Backbone interact. energy: -3.031 local terms energy: -205.480722 where: bonds (distance) C4'-P energy: -40.628 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -31.559 tors. eta vs tors. theta energy: -46.119 Dist. restrs. and SS energy: -129.600 (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: 127 Temperature: 1.250000 Total energy: -759.611222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.611222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.211222 (E_RNA) where: Base-Base interactions energy: -412.433 where: short stacking energy: -157.277 Base-Backbone interact. energy: -3.003 local terms energy: -212.775396 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -46.753 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -45.097 Dist. restrs. and SS energy: -131.400 (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: 127 Temperature: 1.300000 Total energy: -745.123958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.123958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.323958 (E_RNA) where: Base-Base interactions energy: -403.509 where: short stacking energy: -155.335 Base-Backbone interact. energy: -2.203 local terms energy: -211.612168 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -42.136 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -43.762 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: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -751.238284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.238284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.038284 (E_RNA) where: Base-Base interactions energy: -416.377 where: short stacking energy: -157.632 Base-Backbone interact. energy: -2.339 local terms energy: -199.322143 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -38.344 flat angles C4'-P-C4' energy: -39.975 flat angles P-C4'-P energy: -32.926 tors. eta vs tors. theta energy: -43.193 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: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -790.739159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.739159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.339159 (E_RNA) where: Base-Base interactions energy: -439.191 where: short stacking energy: -171.934 Base-Backbone interact. energy: -2.994 local terms energy: -217.154170 where: bonds (distance) C4'-P energy: -44.714 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -36.313 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: -131.400 (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: 128 Temperature: 0.950000 Total energy: -780.261791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.261791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.061791 (E_RNA) where: Base-Base interactions energy: -430.777 where: short stacking energy: -166.647 Base-Backbone interact. energy: -3.055 local terms energy: -213.230211 where: bonds (distance) C4'-P energy: -47.099 bonds (distance) P-C4' energy: -41.224 flat angles C4'-P-C4' energy: -44.553 flat angles P-C4'-P energy: -32.214 tors. eta vs tors. theta energy: -48.141 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: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -781.900032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.900032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.500032 (E_RNA) where: Base-Base interactions energy: -430.279 where: short stacking energy: -166.989 Base-Backbone interact. energy: -5.128 local terms energy: -215.093005 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -45.334 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -49.687 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: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -780.332767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.332767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.932767 (E_RNA) where: Base-Base interactions energy: -432.952 where: short stacking energy: -168.504 Base-Backbone interact. energy: -3.072 local terms energy: -212.908850 where: bonds (distance) C4'-P energy: -44.378 bonds (distance) P-C4' energy: -41.682 flat angles C4'-P-C4' energy: -44.406 flat angles P-C4'-P energy: -36.225 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: 5, replica: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -765.718721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.718721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.318721 (E_RNA) where: Base-Base interactions energy: -422.671 where: short stacking energy: -162.763 Base-Backbone interact. energy: -3.812 local terms energy: -207.836034 where: bonds (distance) C4'-P energy: -43.407 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -42.801 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -45.361 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: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -767.469864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.469864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.069864 (E_RNA) where: Base-Base interactions energy: -427.814 where: short stacking energy: -166.424 Base-Backbone interact. energy: -3.056 local terms energy: -205.199604 where: bonds (distance) C4'-P energy: -44.449 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -42.631 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -43.867 Dist. restrs. and SS energy: -131.400 (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: 128 Temperature: 1.200000 Total energy: -760.790589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.790589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.590589 (E_RNA) where: Base-Base interactions energy: -409.701 where: short stacking energy: -161.101 Base-Backbone interact. energy: -4.231 local terms energy: -213.658087 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -45.399 flat angles C4'-P-C4' energy: -45.168 flat angles P-C4'-P energy: -35.514 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: 8, replica: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -755.186341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.186341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.586341 (E_RNA) where: Base-Base interactions energy: -417.159 where: short stacking energy: -160.364 Base-Backbone interact. energy: -2.950 local terms energy: -205.478192 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -41.034 flat angles C4'-P-C4' energy: -43.326 flat angles P-C4'-P energy: -33.153 tors. eta vs tors. theta energy: -46.713 Dist. restrs. and SS energy: -129.600 (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: 128 Temperature: 1.300000 Total energy: -753.169536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.169536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.769536 (E_RNA) where: Base-Base interactions energy: -414.702 where: short stacking energy: -150.940 Base-Backbone interact. energy: -3.155 local terms energy: -203.912834 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -43.094 flat angles C4'-P-C4' energy: -38.265 flat angles P-C4'-P energy: -36.067 tors. eta vs tors. theta energy: -43.875 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: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -746.265567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.265567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.665567 (E_RNA) where: Base-Base interactions energy: -416.889 where: short stacking energy: -158.395 Base-Backbone interact. energy: -3.039 local terms energy: -196.736932 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -40.429 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -42.259 Dist. restrs. and SS energy: -129.600 (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: 129 Temperature: 0.900000 Total energy: -791.853549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.853549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.453549 (E_RNA) where: Base-Base interactions energy: -446.378 where: short stacking energy: -170.466 Base-Backbone interact. energy: -3.022 local terms energy: -211.053383 where: bonds (distance) C4'-P energy: -42.069 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -40.857 flat angles P-C4'-P energy: -35.042 tors. eta vs tors. theta energy: -48.105 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: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -779.257742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.257742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.057742 (E_RNA) where: Base-Base interactions energy: -434.341 where: short stacking energy: -167.487 Base-Backbone interact. energy: -2.922 local terms energy: -208.794840 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -42.773 flat angles C4'-P-C4' energy: -43.652 flat angles P-C4'-P energy: -31.858 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -786.582643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.582643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.382643 (E_RNA) where: Base-Base interactions energy: -434.599 where: short stacking energy: -167.522 Base-Backbone interact. energy: -3.752 local terms energy: -215.031749 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -42.232 flat angles C4'-P-C4' energy: -43.373 flat angles P-C4'-P energy: -32.461 tors. eta vs tors. theta energy: -51.721 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: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -770.580703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.580703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.380703 (E_RNA) where: Base-Base interactions energy: -426.160 where: short stacking energy: -163.417 Base-Backbone interact. energy: -1.267 local terms energy: -209.954222 where: bonds (distance) C4'-P energy: -45.207 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -40.938 flat angles P-C4'-P energy: -35.406 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: 5, replica: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -770.482737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.482737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.082737 (E_RNA) where: Base-Base interactions energy: -421.660 where: short stacking energy: -165.834 Base-Backbone interact. energy: -2.991 local terms energy: -214.431375 where: bonds (distance) C4'-P energy: -46.270 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -42.063 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -46.806 Dist. restrs. and SS energy: -131.400 (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: 129 Temperature: 1.150000 Total energy: -765.837629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.837629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.237629 (E_RNA) where: Base-Base interactions energy: -424.614 where: short stacking energy: -161.943 Base-Backbone interact. energy: -2.886 local terms energy: -208.737274 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -38.514 flat angles C4'-P-C4' energy: -43.895 flat angles P-C4'-P energy: -32.698 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: -129.600 (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: 129 Temperature: 1.200000 Total energy: -753.245603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.245603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.445603 (E_RNA) where: Base-Base interactions energy: -408.995 where: short stacking energy: -160.031 Base-Backbone interact. energy: -3.071 local terms energy: -213.379258 where: bonds (distance) C4'-P energy: -45.115 bonds (distance) P-C4' energy: -42.453 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -47.648 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: 8, replica: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -763.144952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.144952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.344952 (E_RNA) where: Base-Base interactions energy: -425.953 where: short stacking energy: -165.470 Base-Backbone interact. energy: -2.947 local terms energy: -206.444452 where: bonds (distance) C4'-P energy: -46.859 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -39.306 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -46.338 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: 9, replica: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -751.079474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.079474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.679474 (E_RNA) where: Base-Base interactions energy: -414.451 where: short stacking energy: -153.358 Base-Backbone interact. energy: -3.039 local terms energy: -202.189180 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -41.661 flat angles C4'-P-C4' energy: -41.716 flat angles P-C4'-P energy: -30.954 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: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -748.064438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.064438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.664438 (E_RNA) where: Base-Base interactions energy: -409.933 where: short stacking energy: -162.254 Base-Backbone interact. energy: -3.431 local terms energy: -203.299690 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -41.700 flat angles C4'-P-C4' energy: -44.271 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -48.437 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: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -790.800209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.800209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.200209 (E_RNA) where: Base-Base interactions energy: -437.861 where: short stacking energy: -175.473 Base-Backbone interact. energy: -3.014 local terms energy: -220.325034 where: bonds (distance) C4'-P energy: -46.364 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -44.833 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -49.806 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: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -779.106581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.106581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.706581 (E_RNA) where: Base-Base interactions energy: -433.271 where: short stacking energy: -172.137 Base-Backbone interact. energy: -3.619 local terms energy: -210.816457 where: bonds (distance) C4'-P energy: -39.245 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -45.265 flat angles P-C4'-P energy: -35.705 tors. eta vs tors. theta energy: -48.071 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: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -785.157229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.157229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.757229 (E_RNA) where: Base-Base interactions energy: -433.503 where: short stacking energy: -162.494 Base-Backbone interact. energy: -3.268 local terms energy: -216.986212 where: bonds (distance) C4'-P energy: -48.659 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -45.573 flat angles P-C4'-P energy: -31.521 tors. eta vs tors. theta energy: -47.923 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: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -760.546918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.546918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.146918 (E_RNA) where: Base-Base interactions energy: -414.130 where: short stacking energy: -156.960 Base-Backbone interact. energy: -3.025 local terms energy: -211.992403 where: bonds (distance) C4'-P energy: -45.472 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -44.083 flat angles P-C4'-P energy: -35.673 tors. eta vs tors. theta energy: -43.800 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: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -765.663964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.663964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.263964 (E_RNA) where: Base-Base interactions energy: -426.078 where: short stacking energy: -163.976 Base-Backbone interact. energy: -2.298 local terms energy: -205.888197 where: bonds (distance) C4'-P energy: -42.032 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -43.341 flat angles P-C4'-P energy: -31.738 tors. eta vs tors. theta energy: -44.029 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: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -758.742069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.742069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.742069 (E_RNA) where: Base-Base interactions energy: -414.707 where: short stacking energy: -158.180 Base-Backbone interact. energy: -3.359 local terms energy: -214.676054 where: bonds (distance) C4'-P energy: -46.826 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -46.608 flat angles P-C4'-P energy: -35.582 tors. eta vs tors. theta energy: -41.509 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -768.671720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.671720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.271720 (E_RNA) where: Base-Base interactions energy: -425.105 where: short stacking energy: -158.593 Base-Backbone interact. energy: -3.128 local terms energy: -209.038510 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -42.041 flat angles C4'-P-C4' energy: -42.646 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -44.652 Dist. restrs. and SS energy: -131.400 (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: 130 Temperature: 1.250000 Total energy: -760.377624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.377624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.177624 (E_RNA) where: Base-Base interactions energy: -413.908 where: short stacking energy: -160.464 Base-Backbone interact. energy: -0.654 local terms energy: -212.615065 where: bonds (distance) C4'-P energy: -47.596 bonds (distance) P-C4' energy: -39.058 flat angles C4'-P-C4' energy: -43.925 flat angles P-C4'-P energy: -36.385 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: 9, replica: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -754.231217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.231217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.031217 (E_RNA) where: Base-Base interactions energy: -411.047 where: short stacking energy: -149.288 Base-Backbone interact. energy: -3.070 local terms energy: -206.914144 where: bonds (distance) C4'-P energy: -47.948 bonds (distance) P-C4' energy: -45.226 flat angles C4'-P-C4' energy: -42.586 flat angles P-C4'-P energy: -29.814 tors. eta vs tors. theta energy: -41.341 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: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -741.958582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.958582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.358582 (E_RNA) where: Base-Base interactions energy: -413.236 where: short stacking energy: -158.405 Base-Backbone interact. energy: -2.399 local terms energy: -196.724005 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -41.412 flat angles C4'-P-C4' energy: -41.484 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -42.765 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: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -789.827332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.827332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.627332 (E_RNA) where: Base-Base interactions energy: -437.894 where: short stacking energy: -171.539 Base-Backbone interact. energy: -1.811 local terms energy: -216.923017 where: bonds (distance) C4'-P energy: -44.896 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -44.081 flat angles P-C4'-P energy: -34.960 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: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -787.839457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.839457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.639457 (E_RNA) where: Base-Base interactions energy: -436.550 where: short stacking energy: -172.955 Base-Backbone interact. energy: -2.961 local terms energy: -215.128255 where: bonds (distance) C4'-P energy: -46.819 bonds (distance) P-C4' energy: -41.995 flat angles C4'-P-C4' energy: -45.566 flat angles P-C4'-P energy: -33.884 tors. eta vs tors. theta energy: -46.865 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: 3, replica: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -780.387560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.387560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.987560 (E_RNA) where: Base-Base interactions energy: -434.221 where: short stacking energy: -174.531 Base-Backbone interact. energy: -3.142 local terms energy: -211.623892 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -42.259 flat angles C4'-P-C4' energy: -43.637 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -49.986 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: 4, replica: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -775.134385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.134385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.334385 (E_RNA) where: Base-Base interactions energy: -437.041 where: short stacking energy: -169.266 Base-Backbone interact. energy: -0.225 local terms energy: -210.068571 where: bonds (distance) C4'-P energy: -46.458 bonds (distance) P-C4' energy: -42.136 flat angles C4'-P-C4' energy: -44.431 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -44.347 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: 5, replica: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -768.537890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.537890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.137890 (E_RNA) where: Base-Base interactions energy: -429.901 where: short stacking energy: -166.747 Base-Backbone interact. energy: -3.580 local terms energy: -203.657292 where: bonds (distance) C4'-P energy: -45.431 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -40.809 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: -131.400 (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: 131 Temperature: 1.150000 Total energy: -771.208062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.208062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.008062 (E_RNA) where: Base-Base interactions energy: -424.240 where: short stacking energy: -153.182 Base-Backbone interact. energy: -3.287 local terms energy: -210.480458 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -43.792 flat angles P-C4'-P energy: -35.539 tors. eta vs tors. theta energy: -46.346 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: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -751.438066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.438066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.238066 (E_RNA) where: Base-Base interactions energy: -417.191 where: short stacking energy: -155.222 Base-Backbone interact. energy: -3.390 local terms energy: -197.656368 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -31.493 tors. eta vs tors. theta energy: -41.935 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: 8, replica: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -751.964803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.964803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.764803 (E_RNA) where: Base-Base interactions energy: -413.880 where: short stacking energy: -160.154 Base-Backbone interact. energy: -3.045 local terms energy: -201.840477 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -39.624 flat angles C4'-P-C4' energy: -41.308 flat angles P-C4'-P energy: -32.799 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: 9, replica: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -744.461494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.461494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.861494 (E_RNA) where: Base-Base interactions energy: -419.485 where: short stacking energy: -165.179 Base-Backbone interact. energy: -3.051 local terms energy: -192.326142 where: bonds (distance) C4'-P energy: -43.762 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -41.176 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: -129.600 (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: 131 Temperature: 1.350000 Total energy: -751.760160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.760160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.760160 (E_RNA) where: Base-Base interactions energy: -410.324 where: short stacking energy: -155.212 Base-Backbone interact. energy: -3.512 local terms energy: -211.924055 where: bonds (distance) C4'-P energy: -43.513 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -44.823 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -784.520899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.520899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.320899 (E_RNA) where: Base-Base interactions energy: -430.497 where: short stacking energy: -163.886 Base-Backbone interact. energy: -2.962 local terms energy: -217.861243 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -44.378 flat angles C4'-P-C4' energy: -47.478 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -47.948 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: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -786.384273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.384273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.984273 (E_RNA) where: Base-Base interactions energy: -434.972 where: short stacking energy: -170.690 Base-Backbone interact. energy: -3.361 local terms energy: -216.651178 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -44.824 flat angles P-C4'-P energy: -34.760 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: -131.400 (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: 132 Temperature: 1.000000 Total energy: -774.021474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.021474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.021474 (E_RNA) where: Base-Base interactions energy: -428.374 where: short stacking energy: -163.480 Base-Backbone interact. energy: -2.653 local terms energy: -216.994014 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -46.193 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -46.076 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -775.707461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.707461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.307461 (E_RNA) where: Base-Base interactions energy: -430.320 where: short stacking energy: -160.164 Base-Backbone interact. energy: -2.668 local terms energy: -211.319156 where: bonds (distance) C4'-P energy: -47.186 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -39.577 flat angles P-C4'-P energy: -34.526 tors. eta vs tors. theta energy: -46.779 Dist. restrs. and SS energy: -131.400 (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: 132 Temperature: 1.100000 Total energy: -767.989677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.989677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.789677 (E_RNA) where: Base-Base interactions energy: -417.968 where: short stacking energy: -162.551 Base-Backbone interact. energy: -2.975 local terms energy: -213.846571 where: bonds (distance) C4'-P energy: -47.984 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -43.363 flat angles P-C4'-P energy: -34.406 tors. eta vs tors. theta energy: -44.445 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: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -765.534345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.534345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.134345 (E_RNA) where: Base-Base interactions energy: -425.140 where: short stacking energy: -162.353 Base-Backbone interact. energy: -3.116 local terms energy: -205.878091 where: bonds (distance) C4'-P energy: -44.602 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -39.571 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -44.608 Dist. restrs. and SS energy: -131.400 (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: 132 Temperature: 1.200000 Total energy: -774.955476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.955476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.755476 (E_RNA) where: Base-Base interactions energy: -428.913 where: short stacking energy: -165.936 Base-Backbone interact. energy: -2.550 local terms energy: -210.292556 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -44.133 flat angles C4'-P-C4' energy: -40.448 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -48.191 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: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -754.669260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.669260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.269260 (E_RNA) where: Base-Base interactions energy: -410.945 where: short stacking energy: -157.065 Base-Backbone interact. energy: -3.267 local terms energy: -209.057554 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -43.494 Dist. restrs. and SS energy: -131.400 (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: 132 Temperature: 1.300000 Total energy: -754.018478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.018478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.418478 (E_RNA) where: Base-Base interactions energy: -417.612 where: short stacking energy: -159.947 Base-Backbone interact. energy: -3.135 local terms energy: -203.671985 where: bonds (distance) C4'-P energy: -45.086 bonds (distance) P-C4' energy: -36.889 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -45.282 Dist. restrs. and SS energy: -129.600 (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: 132 Temperature: 1.350000 Total energy: -749.272913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.272913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.472913 (E_RNA) where: Base-Base interactions energy: -412.412 where: short stacking energy: -164.098 Base-Backbone interact. energy: -3.957 local terms energy: -205.103505 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -41.493 flat angles P-C4'-P energy: -34.792 tors. eta vs tors. theta energy: -46.337 Dist. restrs. and SS energy: -127.800 (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: 133 Temperature: 0.900000 Total energy: -783.380844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.380844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.980844 (E_RNA) where: Base-Base interactions energy: -433.894 where: short stacking energy: -169.389 Base-Backbone interact. energy: -3.255 local terms energy: -214.832373 where: bonds (distance) C4'-P energy: -46.880 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -41.326 flat angles P-C4'-P energy: -33.132 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: -131.400 (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: 133 Temperature: 0.950000 Total energy: -773.636130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.636130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.436130 (E_RNA) where: Base-Base interactions energy: -421.718 where: short stacking energy: -161.204 Base-Backbone interact. energy: -3.058 local terms energy: -215.660165 where: bonds (distance) C4'-P energy: -46.420 bonds (distance) P-C4' energy: -42.750 flat angles C4'-P-C4' energy: -45.140 flat angles P-C4'-P energy: -33.650 tors. eta vs tors. theta energy: -47.701 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: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -772.654927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.654927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.654927 (E_RNA) where: Base-Base interactions energy: -430.016 where: short stacking energy: -164.563 Base-Backbone interact. energy: -2.889 local terms energy: -213.749360 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -41.099 flat angles C4'-P-C4' energy: -45.024 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -780.210122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.210122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.810122 (E_RNA) where: Base-Base interactions energy: -431.628 where: short stacking energy: -166.045 Base-Backbone interact. energy: -3.115 local terms energy: -214.067214 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -44.069 flat angles P-C4'-P energy: -32.215 tors. eta vs tors. theta energy: -46.617 Dist. restrs. and SS energy: -131.400 (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: 133 Temperature: 1.100000 Total energy: -776.874374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.874374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.274374 (E_RNA) where: Base-Base interactions energy: -429.584 where: short stacking energy: -165.769 Base-Backbone interact. energy: -3.764 local terms energy: -213.925979 where: bonds (distance) C4'-P energy: -44.035 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -42.126 flat angles P-C4'-P energy: -35.604 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: 6, replica: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -773.320571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.320571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.720571 (E_RNA) where: Base-Base interactions energy: -428.770 where: short stacking energy: -167.653 Base-Backbone interact. energy: -2.973 local terms energy: -211.977056 where: bonds (distance) C4'-P energy: -44.305 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -44.401 flat angles P-C4'-P energy: -32.075 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: -129.600 (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: 133 Temperature: 1.200000 Total energy: -759.117322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.117322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.517322 (E_RNA) where: Base-Base interactions energy: -413.674 where: short stacking energy: -159.683 Base-Backbone interact. energy: -3.082 local terms energy: -212.761413 where: bonds (distance) C4'-P energy: -47.690 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -34.978 tors. eta vs tors. theta energy: -42.784 Dist. restrs. and SS energy: -129.600 (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: 133 Temperature: 1.250000 Total energy: -756.277997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.277997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.677997 (E_RNA) where: Base-Base interactions energy: -412.072 where: short stacking energy: -157.751 Base-Backbone interact. energy: -2.974 local terms energy: -211.631557 where: bonds (distance) C4'-P energy: -46.217 bonds (distance) P-C4' energy: -42.183 flat angles C4'-P-C4' energy: -44.796 flat angles P-C4'-P energy: -34.600 tors. eta vs tors. theta energy: -43.836 Dist. restrs. and SS energy: -129.600 (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: 133 Temperature: 1.300000 Total energy: -760.168767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.168767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.968767 (E_RNA) where: Base-Base interactions energy: -417.896 where: short stacking energy: -165.786 Base-Backbone interact. energy: -2.956 local terms energy: -206.117408 where: bonds (distance) C4'-P energy: -40.661 bonds (distance) P-C4' energy: -41.710 flat angles C4'-P-C4' energy: -43.326 flat angles P-C4'-P energy: -33.950 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: 10, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -753.068847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.068847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.868847 (E_RNA) where: Base-Base interactions energy: -416.743 where: short stacking energy: -153.995 Base-Backbone interact. energy: -0.079 local terms energy: -203.047047 where: bonds (distance) C4'-P energy: -43.881 bonds (distance) P-C4' energy: -41.394 flat angles C4'-P-C4' energy: -37.324 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -46.394 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: 1, replica: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -792.456505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.456505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.056505 (E_RNA) where: Base-Base interactions energy: -436.445 where: short stacking energy: -171.378 Base-Backbone interact. energy: -3.352 local terms energy: -221.259768 where: bonds (distance) C4'-P energy: -47.911 bonds (distance) P-C4' energy: -45.226 flat angles C4'-P-C4' energy: -43.952 flat angles P-C4'-P energy: -34.993 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: -131.400 (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: 134 Temperature: 0.950000 Total energy: -783.115801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.115801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.715801 (E_RNA) where: Base-Base interactions energy: -438.187 where: short stacking energy: -174.333 Base-Backbone interact. energy: -3.666 local terms energy: -209.863052 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -42.865 flat angles P-C4'-P energy: -33.400 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: 3, replica: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -770.889614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.889614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.689614 (E_RNA) where: Base-Base interactions energy: -432.638 where: short stacking energy: -172.210 Base-Backbone interact. energy: -2.310 local terms energy: -202.741860 where: bonds (distance) C4'-P energy: -45.609 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -41.467 flat angles P-C4'-P energy: -26.745 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: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -775.347226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.347226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.947226 (E_RNA) where: Base-Base interactions energy: -420.820 where: short stacking energy: -164.715 Base-Backbone interact. energy: -4.535 local terms energy: -218.591836 where: bonds (distance) C4'-P energy: -48.420 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -43.879 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -48.986 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: 5, replica: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -776.006194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.006194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.606194 (E_RNA) where: Base-Base interactions energy: -433.366 where: short stacking energy: -168.603 Base-Backbone interact. energy: -3.009 local terms energy: -208.230352 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -42.371 flat angles P-C4'-P energy: -32.487 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: -131.400 (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: 134 Temperature: 1.150000 Total energy: -777.598263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.598263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.198263 (E_RNA) where: Base-Base interactions energy: -431.196 where: short stacking energy: -166.052 Base-Backbone interact. energy: -4.145 local terms energy: -210.856629 where: bonds (distance) C4'-P energy: -45.033 bonds (distance) P-C4' energy: -42.248 flat angles C4'-P-C4' energy: -40.117 flat angles P-C4'-P energy: -32.880 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: -131.400 (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: 134 Temperature: 1.200000 Total energy: -759.468622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.468622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.068622 (E_RNA) where: Base-Base interactions energy: -418.396 where: short stacking energy: -163.988 Base-Backbone interact. energy: -3.273 local terms energy: -206.399354 where: bonds (distance) C4'-P energy: -41.000 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: -45.044 Dist. restrs. and SS energy: -131.400 (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: 134 Temperature: 1.250000 Total energy: -755.760638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.760638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.760638 (E_RNA) where: Base-Base interactions energy: -420.203 where: short stacking energy: -160.174 Base-Backbone interact. energy: -2.880 local terms energy: -206.678242 where: bonds (distance) C4'-P energy: -42.689 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -43.246 flat angles P-C4'-P energy: -31.085 tors. eta vs tors. theta energy: -45.292 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -754.895256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.895256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.295256 (E_RNA) where: Base-Base interactions energy: -414.837 where: short stacking energy: -160.221 Base-Backbone interact. energy: -3.229 local terms energy: -207.229824 where: bonds (distance) C4'-P energy: -46.482 bonds (distance) P-C4' energy: -42.604 flat angles C4'-P-C4' energy: -41.113 flat angles P-C4'-P energy: -33.661 tors. eta vs tors. theta energy: -43.371 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: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -747.017512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.017512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.617512 (E_RNA) where: Base-Base interactions energy: -409.111 where: short stacking energy: -156.824 Base-Backbone interact. energy: -2.989 local terms energy: -203.517777 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -40.734 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: -131.400 (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: 135 Temperature: 0.900000 Total energy: -782.695749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.695749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.295749 (E_RNA) where: Base-Base interactions energy: -433.514 where: short stacking energy: -159.595 Base-Backbone interact. energy: -3.243 local terms energy: -214.538950 where: bonds (distance) C4'-P energy: -48.605 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -43.773 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -45.410 Dist. restrs. and SS energy: -131.400 (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: 135 Temperature: 0.950000 Total energy: -780.991469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.991469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.591469 (E_RNA) where: Base-Base interactions energy: -435.206 where: short stacking energy: -171.785 Base-Backbone interact. energy: -3.005 local terms energy: -211.380267 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -42.962 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: -131.400 (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: 135 Temperature: 1.000000 Total energy: -776.029664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.029664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.629664 (E_RNA) where: Base-Base interactions energy: -426.683 where: short stacking energy: -167.377 Base-Backbone interact. energy: -3.097 local terms energy: -214.849072 where: bonds (distance) C4'-P energy: -47.674 bonds (distance) P-C4' energy: -42.718 flat angles C4'-P-C4' energy: -45.155 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -45.968 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: 4, replica: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -773.153294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.153294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.753294 (E_RNA) where: Base-Base interactions energy: -428.463 where: short stacking energy: -163.499 Base-Backbone interact. energy: -2.302 local terms energy: -210.988667 where: bonds (distance) C4'-P energy: -47.169 bonds (distance) P-C4' energy: -40.922 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -32.784 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: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -765.849047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.849047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.849047 (E_RNA) where: Base-Base interactions energy: -425.106 where: short stacking energy: -161.913 Base-Backbone interact. energy: -3.004 local terms energy: -211.738739 where: bonds (distance) C4'-P energy: -47.264 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -43.484 flat angles P-C4'-P energy: -33.011 tors. eta vs tors. theta energy: -45.738 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -777.733554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.733554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.333554 (E_RNA) where: Base-Base interactions energy: -431.058 where: short stacking energy: -170.506 Base-Backbone interact. energy: -3.288 local terms energy: -211.987182 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -42.657 flat angles P-C4'-P energy: -34.057 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: -131.400 (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: 135 Temperature: 1.200000 Total energy: -757.670367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.670367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.470367 (E_RNA) where: Base-Base interactions energy: -414.982 where: short stacking energy: -158.618 Base-Backbone interact. energy: -2.844 local terms energy: -206.644881 where: bonds (distance) C4'-P energy: -46.305 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -34.385 tors. eta vs tors. theta energy: -44.864 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: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -755.866440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.866440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.466440 (E_RNA) where: Base-Base interactions energy: -416.528 where: short stacking energy: -160.898 Base-Backbone interact. energy: -3.039 local terms energy: -204.899717 where: bonds (distance) C4'-P energy: -40.687 bonds (distance) P-C4' energy: -40.766 flat angles C4'-P-C4' energy: -43.432 flat angles P-C4'-P energy: -32.507 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: -131.400 (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: 135 Temperature: 1.300000 Total energy: -752.433721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.433721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.633721 (E_RNA) where: Base-Base interactions energy: -412.809 where: short stacking energy: -158.132 Base-Backbone interact. energy: -3.289 local terms energy: -208.535939 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -43.014 flat angles C4'-P-C4' energy: -39.641 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -47.555 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: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -736.585906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.585906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.185906 (E_RNA) where: Base-Base interactions energy: -403.025 where: short stacking energy: -154.222 Base-Backbone interact. energy: -2.902 local terms energy: -199.258545 where: bonds (distance) C4'-P energy: -43.708 bonds (distance) P-C4' energy: -41.675 flat angles C4'-P-C4' energy: -42.254 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -40.783 Dist. restrs. and SS energy: -131.400 (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: 136 Temperature: 0.900000 Total energy: -786.586445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.586445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.186445 (E_RNA) where: Base-Base interactions energy: -436.935 where: short stacking energy: -168.198 Base-Backbone interact. energy: -2.921 local terms energy: -215.331023 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -42.235 flat angles C4'-P-C4' energy: -44.630 flat angles P-C4'-P energy: -33.063 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: -131.400 (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: 136 Temperature: 0.950000 Total energy: -782.124242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.124242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.724242 (E_RNA) where: Base-Base interactions energy: -439.737 where: short stacking energy: -174.670 Base-Backbone interact. energy: -3.341 local terms energy: -207.645941 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -39.838 flat angles C4'-P-C4' energy: -37.971 flat angles P-C4'-P energy: -34.925 tors. eta vs tors. theta energy: -48.965 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: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -781.026376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.026376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.626376 (E_RNA) where: Base-Base interactions energy: -435.876 where: short stacking energy: -174.467 Base-Backbone interact. energy: -1.382 local terms energy: -212.367542 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -45.709 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -47.562 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: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -776.222050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.222050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.822050 (E_RNA) where: Base-Base interactions energy: -428.205 where: short stacking energy: -163.783 Base-Backbone interact. energy: -2.942 local terms energy: -213.674319 where: bonds (distance) C4'-P energy: -47.973 bonds (distance) P-C4' energy: -43.300 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -45.479 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: 5, replica: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -773.467447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.467447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.067447 (E_RNA) where: Base-Base interactions energy: -428.304 where: short stacking energy: -162.214 Base-Backbone interact. energy: -3.091 local terms energy: -210.672843 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -43.296 flat angles P-C4'-P energy: -31.597 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: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -767.551448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.551448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.151448 (E_RNA) where: Base-Base interactions energy: -428.683 where: short stacking energy: -172.649 Base-Backbone interact. energy: -3.624 local terms energy: -203.844039 where: bonds (distance) C4'-P energy: -45.691 bonds (distance) P-C4' energy: -41.302 flat angles C4'-P-C4' energy: -37.792 flat angles P-C4'-P energy: -30.421 tors. eta vs tors. theta energy: -48.638 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: 9 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -761.955446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.955446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.555446 (E_RNA) where: Base-Base interactions energy: -419.037 where: short stacking energy: -162.675 Base-Backbone interact. energy: -2.993 local terms energy: -208.525725 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -42.858 flat angles P-C4'-P energy: -32.720 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: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -746.275051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.275051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.875051 (E_RNA) where: Base-Base interactions energy: -401.456 where: short stacking energy: -153.181 Base-Backbone interact. energy: -3.668 local terms energy: -209.750450 where: bonds (distance) C4'-P energy: -43.311 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -44.455 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -45.898 Dist. restrs. and SS energy: -131.400 (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: 136 Temperature: 1.300000 Total energy: -754.430568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.430568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.030568 (E_RNA) where: Base-Base interactions energy: -417.726 where: short stacking energy: -157.727 Base-Backbone interact. energy: -2.979 local terms energy: -202.325062 where: bonds (distance) C4'-P energy: -43.622 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -38.378 flat angles P-C4'-P energy: -33.199 tors. eta vs tors. theta energy: -46.156 Dist. restrs. and SS energy: -131.400 (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: 136 Temperature: 1.350000 Total energy: -738.218124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.218124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.618124 (E_RNA) where: Base-Base interactions energy: -400.010 where: short stacking energy: -157.601 Base-Backbone interact. energy: -2.619 local terms energy: -205.989014 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -42.591 flat angles P-C4'-P energy: -30.645 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: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -785.568169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.568169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.168169 (E_RNA) where: Base-Base interactions energy: -435.468 where: short stacking energy: -171.150 Base-Backbone interact. energy: -2.980 local terms energy: -215.719785 where: bonds (distance) C4'-P energy: -43.767 bonds (distance) P-C4' energy: -45.229 flat angles C4'-P-C4' energy: -46.025 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: -131.400 (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: 137 Temperature: 0.950000 Total energy: -781.568120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.568120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.168120 (E_RNA) where: Base-Base interactions energy: -427.580 where: short stacking energy: -164.595 Base-Backbone interact. energy: -5.823 local terms energy: -216.765449 where: bonds (distance) C4'-P energy: -45.348 bonds (distance) P-C4' energy: -43.929 flat angles C4'-P-C4' energy: -44.183 flat angles P-C4'-P energy: -34.712 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: -131.400 (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: 137 Temperature: 1.000000 Total energy: -780.187190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.187190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.787190 (E_RNA) where: Base-Base interactions energy: -430.982 where: short stacking energy: -164.191 Base-Backbone interact. energy: -3.127 local terms energy: -214.678499 where: bonds (distance) C4'-P energy: -43.228 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -40.347 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -51.522 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: 4, replica: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -774.043070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.043070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.443070 (E_RNA) where: Base-Base interactions energy: -431.068 where: short stacking energy: -168.065 Base-Backbone interact. energy: -3.018 local terms energy: -210.357411 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -41.590 flat angles P-C4'-P energy: -35.271 tors. eta vs tors. theta energy: -43.219 Dist. restrs. and SS energy: -129.600 (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: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -765.484438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.484438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.284438 (E_RNA) where: Base-Base interactions energy: -416.448 where: short stacking energy: -163.256 Base-Backbone interact. energy: -2.428 local terms energy: -213.409294 where: bonds (distance) C4'-P energy: -47.522 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -44.421 flat angles P-C4'-P energy: -32.066 tors. eta vs tors. theta energy: -47.525 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: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -766.987376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.987376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.587376 (E_RNA) where: Base-Base interactions energy: -424.297 where: short stacking energy: -157.258 Base-Backbone interact. energy: -3.097 local terms energy: -208.192862 where: bonds (distance) C4'-P energy: -46.962 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -40.175 flat angles P-C4'-P energy: -31.747 tors. eta vs tors. theta energy: -44.791 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: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -764.329592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.329592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.129592 (E_RNA) where: Base-Base interactions energy: -422.654 where: short stacking energy: -157.515 Base-Backbone interact. energy: -3.102 local terms energy: -205.373016 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -43.541 flat angles C4'-P-C4' energy: -42.739 flat angles P-C4'-P energy: -34.255 tors. eta vs tors. theta energy: -41.407 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: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -766.644723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.644723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.644723 (E_RNA) where: Base-Base interactions energy: -429.235 where: short stacking energy: -163.452 Base-Backbone interact. energy: -3.106 local terms energy: -208.303530 where: bonds (distance) C4'-P energy: -37.993 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -46.328 flat angles P-C4'-P energy: -34.254 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -745.354867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.354867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.754867 (E_RNA) where: Base-Base interactions energy: -405.556 where: short stacking energy: -157.359 Base-Backbone interact. energy: -3.011 local terms energy: -207.187263 where: bonds (distance) C4'-P energy: -44.378 bonds (distance) P-C4' energy: -41.400 flat angles C4'-P-C4' energy: -43.932 flat angles P-C4'-P energy: -33.282 tors. eta vs tors. theta energy: -44.195 Dist. restrs. and SS energy: -129.600 (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: 137 Temperature: 1.350000 Total energy: -745.919235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.919235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.119235 (E_RNA) where: Base-Base interactions energy: -412.343 where: short stacking energy: -161.943 Base-Backbone interact. energy: -1.641 local terms energy: -204.134633 where: bonds (distance) C4'-P energy: -44.781 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -40.922 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -44.155 Dist. restrs. and SS energy: -127.800 (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: 138 Temperature: 0.900000 Total energy: -787.887491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.887491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.487491 (E_RNA) where: Base-Base interactions energy: -438.129 where: short stacking energy: -172.476 Base-Backbone interact. energy: -2.976 local terms energy: -215.382949 where: bonds (distance) C4'-P energy: -45.505 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -43.940 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: -131.400 (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: 138 Temperature: 0.950000 Total energy: -778.986070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.986070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.586070 (E_RNA) where: Base-Base interactions energy: -433.349 where: short stacking energy: -167.317 Base-Backbone interact. energy: -3.380 local terms energy: -210.856683 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -42.492 flat angles C4'-P-C4' energy: -39.609 flat angles P-C4'-P energy: -33.129 tors. eta vs tors. theta energy: -49.562 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: 3, replica: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -761.970738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.970738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.370738 (E_RNA) where: Base-Base interactions energy: -418.817 where: short stacking energy: -158.528 Base-Backbone interact. energy: -3.185 local terms energy: -210.368800 where: bonds (distance) C4'-P energy: -47.223 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -41.601 flat angles P-C4'-P energy: -31.757 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: -129.600 (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: 138 Temperature: 1.050000 Total energy: -774.652850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.652850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.052850 (E_RNA) where: Base-Base interactions energy: -429.630 where: short stacking energy: -166.291 Base-Backbone interact. energy: -3.027 local terms energy: -212.396620 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -40.377 flat angles P-C4'-P energy: -33.059 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: -129.600 (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: 138 Temperature: 1.100000 Total energy: -762.185658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.185658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.385658 (E_RNA) where: Base-Base interactions energy: -426.271 where: short stacking energy: -166.157 Base-Backbone interact. energy: -2.957 local terms energy: -205.157529 where: bonds (distance) C4'-P energy: -40.350 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -45.322 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -44.890 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: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -768.979237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.979237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.579237 (E_RNA) where: Base-Base interactions energy: -430.684 where: short stacking energy: -167.517 Base-Backbone interact. energy: -2.946 local terms energy: -203.949094 where: bonds (distance) C4'-P energy: -45.754 bonds (distance) P-C4' energy: -40.603 flat angles C4'-P-C4' energy: -38.510 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -44.928 Dist. restrs. and SS energy: -131.400 (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: 138 Temperature: 1.200000 Total energy: -749.499338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.499338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.699338 (E_RNA) where: Base-Base interactions energy: -408.632 where: short stacking energy: -156.764 Base-Backbone interact. energy: -2.970 local terms energy: -210.096697 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -45.444 flat angles P-C4'-P energy: -32.662 tors. eta vs tors. theta energy: -46.395 Dist. restrs. and SS energy: -127.800 (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: 138 Temperature: 1.250000 Total energy: -751.262987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.262987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.862987 (E_RNA) where: Base-Base interactions energy: -412.420 where: short stacking energy: -151.764 Base-Backbone interact. energy: -1.860 local terms energy: -205.583409 where: bonds (distance) C4'-P energy: -44.698 bonds (distance) P-C4' energy: -41.131 flat angles C4'-P-C4' energy: -45.081 flat angles P-C4'-P energy: -33.267 tors. eta vs tors. theta energy: -41.406 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: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -754.388648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.388648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.588648 (E_RNA) where: Base-Base interactions energy: -411.626 where: short stacking energy: -159.279 Base-Backbone interact. energy: -2.978 local terms energy: -211.985379 where: bonds (distance) C4'-P energy: -47.111 bonds (distance) P-C4' energy: -42.800 flat angles C4'-P-C4' energy: -41.414 flat angles P-C4'-P energy: -35.835 tors. eta vs tors. theta energy: -44.825 Dist. restrs. and SS energy: -127.800 (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: 138 Temperature: 1.350000 Total energy: -756.741573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.741573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.341573 (E_RNA) where: Base-Base interactions energy: -418.922 where: short stacking energy: -165.645 Base-Backbone interact. energy: -3.029 local terms energy: -203.390273 where: bonds (distance) C4'-P energy: -40.044 bonds (distance) P-C4' energy: -38.938 flat angles C4'-P-C4' energy: -41.691 flat angles P-C4'-P energy: -34.132 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: -131.400 (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: 139 Temperature: 0.900000 Total energy: -786.950714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.950714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.550714 (E_RNA) where: Base-Base interactions energy: -436.827 where: short stacking energy: -167.784 Base-Backbone interact. energy: -2.957 local terms energy: -215.767121 where: bonds (distance) C4'-P energy: -47.203 bonds (distance) P-C4' energy: -44.971 flat angles C4'-P-C4' energy: -43.661 flat angles P-C4'-P energy: -31.293 tors. eta vs tors. theta energy: -48.638 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: 2, replica: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -780.376131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.376131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.776131 (E_RNA) where: Base-Base interactions energy: -432.934 where: short stacking energy: -164.773 Base-Backbone interact. energy: -4.133 local terms energy: -213.708981 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -43.339 flat angles P-C4'-P energy: -33.880 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: -129.600 (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: 139 Temperature: 1.000000 Total energy: -767.213697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.213697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.013697 (E_RNA) where: Base-Base interactions energy: -421.694 where: short stacking energy: -159.674 Base-Backbone interact. energy: -3.060 local terms energy: -209.260193 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -41.932 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -46.738 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: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -769.410624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.410624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.010624 (E_RNA) where: Base-Base interactions energy: -418.863 where: short stacking energy: -156.776 Base-Backbone interact. energy: -3.025 local terms energy: -216.123116 where: bonds (distance) C4'-P energy: -47.103 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -45.113 flat angles P-C4'-P energy: -34.220 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: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -773.825294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.825294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.425294 (E_RNA) where: Base-Base interactions energy: -424.004 where: short stacking energy: -163.454 Base-Backbone interact. energy: -3.138 local terms energy: -215.283680 where: bonds (distance) C4'-P energy: -47.135 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -42.532 flat angles P-C4'-P energy: -34.861 tors. eta vs tors. theta energy: -49.130 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: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -770.062462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.062462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.262462 (E_RNA) where: Base-Base interactions energy: -432.604 where: short stacking energy: -166.912 Base-Backbone interact. energy: -3.230 local terms energy: -206.428292 where: bonds (distance) C4'-P energy: -44.524 bonds (distance) P-C4' energy: -40.014 flat angles C4'-P-C4' energy: -43.238 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -46.294 Dist. restrs. and SS energy: -127.800 (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: 139 Temperature: 1.200000 Total energy: -755.184623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.184623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.384623 (E_RNA) where: Base-Base interactions energy: -415.321 where: short stacking energy: -159.233 Base-Backbone interact. energy: -2.985 local terms energy: -209.078147 where: bonds (distance) C4'-P energy: -43.808 bonds (distance) P-C4' energy: -43.541 flat angles C4'-P-C4' energy: -43.113 flat angles P-C4'-P energy: -34.822 tors. eta vs tors. theta energy: -43.793 Dist. restrs. and SS energy: -127.800 (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: 139 Temperature: 1.250000 Total energy: -759.413382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.413382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.213382 (E_RNA) where: Base-Base interactions energy: -418.677 where: short stacking energy: -148.566 Base-Backbone interact. energy: -2.741 local terms energy: -204.795055 where: bonds (distance) C4'-P energy: -44.077 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -36.543 flat angles P-C4'-P energy: -32.881 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: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -756.979421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.979421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.179421 (E_RNA) where: Base-Base interactions energy: -417.817 where: short stacking energy: -158.842 Base-Backbone interact. energy: -3.450 local terms energy: -207.912063 where: bonds (distance) C4'-P energy: -46.445 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -39.382 flat angles P-C4'-P energy: -30.364 tors. eta vs tors. theta energy: -48.824 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: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -744.492529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.492529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.292529 (E_RNA) where: Base-Base interactions energy: -401.829 where: short stacking energy: -152.001 Base-Backbone interact. energy: -2.245 local terms energy: -207.218040 where: bonds (distance) C4'-P energy: -47.351 bonds (distance) P-C4' energy: -43.370 flat angles C4'-P-C4' energy: -45.515 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: -40.845 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: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -784.764014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.764014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.364014 (E_RNA) where: Base-Base interactions energy: -437.519 where: short stacking energy: -174.882 Base-Backbone interact. energy: -2.931 local terms energy: -212.913573 where: bonds (distance) C4'-P energy: -46.233 bonds (distance) P-C4' energy: -42.259 flat angles C4'-P-C4' energy: -42.358 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: -131.400 (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: 140 Temperature: 0.950000 Total energy: -783.488395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.488395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.088395 (E_RNA) where: Base-Base interactions energy: -434.287 where: short stacking energy: -169.131 Base-Backbone interact. energy: -2.678 local terms energy: -215.123067 where: bonds (distance) C4'-P energy: -47.708 bonds (distance) P-C4' energy: -42.116 flat angles C4'-P-C4' energy: -42.480 flat angles P-C4'-P energy: -34.200 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: -131.400 (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: 140 Temperature: 1.000000 Total energy: -783.259287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.259287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.059287 (E_RNA) where: Base-Base interactions energy: -433.752 where: short stacking energy: -173.653 Base-Backbone interact. energy: -3.124 local terms energy: -213.183739 where: bonds (distance) C4'-P energy: -46.196 bonds (distance) P-C4' energy: -43.014 flat angles C4'-P-C4' energy: -41.233 flat angles P-C4'-P energy: -33.292 tors. eta vs tors. theta energy: -49.449 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: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -769.969661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.969661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.769661 (E_RNA) where: Base-Base interactions energy: -425.745 where: short stacking energy: -160.589 Base-Backbone interact. energy: -3.015 local terms energy: -208.009397 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -40.479 flat angles P-C4'-P energy: -32.375 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: -133.200 (S_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: 140 Temperature: 1.100000 Total energy: -768.307061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.307061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.507061 (E_RNA) where: Base-Base interactions energy: -427.010 where: short stacking energy: -162.688 Base-Backbone interact. energy: -3.073 local terms energy: -210.424132 where: bonds (distance) C4'-P energy: -44.531 bonds (distance) P-C4' energy: -40.415 flat angles C4'-P-C4' energy: -43.488 flat angles P-C4'-P energy: -34.329 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: -127.800 (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: 140 Temperature: 1.150000 Total energy: -780.629911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.629911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.229911 (E_RNA) where: Base-Base interactions energy: -435.133 where: short stacking energy: -166.292 Base-Backbone interact. energy: -3.024 local terms energy: -211.072942 where: bonds (distance) C4'-P energy: -45.973 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -31.234 tors. eta vs tors. theta energy: -46.632 Dist. restrs. and SS energy: -131.400 (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: 140 Temperature: 1.200000 Total energy: -759.594794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.594794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.194794 (E_RNA) where: Base-Base interactions energy: -422.511 where: short stacking energy: -160.664 Base-Backbone interact. energy: -3.134 local terms energy: -202.549895 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -42.305 flat angles C4'-P-C4' energy: -40.121 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -45.801 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: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -760.649315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.649315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.849315 (E_RNA) where: Base-Base interactions energy: -417.254 where: short stacking energy: -158.419 Base-Backbone interact. energy: -3.337 local terms energy: -212.258345 where: bonds (distance) C4'-P energy: -45.881 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -42.995 flat angles P-C4'-P energy: -32.769 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: -127.800 (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: 140 Temperature: 1.300000 Total energy: -751.600362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.600362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.800362 (E_RNA) where: Base-Base interactions energy: -412.594 where: short stacking energy: -157.767 Base-Backbone interact. energy: -2.971 local terms energy: -208.235607 where: bonds (distance) C4'-P energy: -45.062 bonds (distance) P-C4' energy: -42.827 flat angles C4'-P-C4' energy: -41.857 flat angles P-C4'-P energy: -33.507 tors. eta vs tors. theta energy: -44.982 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: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -747.939902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.939902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.539902 (E_RNA) where: Base-Base interactions energy: -411.062 where: short stacking energy: -157.284 Base-Backbone interact. energy: -3.132 local terms energy: -202.345622 where: bonds (distance) C4'-P energy: -43.403 bonds (distance) P-C4' energy: -42.893 flat angles C4'-P-C4' energy: -44.154 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -40.941 Dist. restrs. and SS energy: -131.400 (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: 141 Temperature: 0.900000 Total energy: -788.868155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.868155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.468155 (E_RNA) where: Base-Base interactions energy: -435.109 where: short stacking energy: -169.889 Base-Backbone interact. energy: -2.685 local terms energy: -219.674001 where: bonds (distance) C4'-P energy: -45.119 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -44.482 flat angles P-C4'-P energy: -34.377 tors. eta vs tors. theta energy: -50.276 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: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -779.912916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.912916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.712916 (E_RNA) where: Base-Base interactions energy: -434.306 where: short stacking energy: -168.854 Base-Backbone interact. energy: -3.461 local terms energy: -208.945710 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -41.845 flat angles C4'-P-C4' energy: -40.324 flat angles P-C4'-P energy: -32.470 tors. eta vs tors. theta energy: -49.121 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: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -773.246898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.246898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.846898 (E_RNA) where: Base-Base interactions energy: -431.498 where: short stacking energy: -170.062 Base-Backbone interact. energy: -2.949 local terms energy: -207.399453 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -41.959 flat angles C4'-P-C4' energy: -42.575 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -47.889 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: 4, replica: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -765.141884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.141884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.341884 (E_RNA) where: Base-Base interactions energy: -424.838 where: short stacking energy: -165.995 Base-Backbone interact. energy: -2.963 local terms energy: -209.540347 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -40.273 flat angles C4'-P-C4' energy: -43.113 flat angles P-C4'-P energy: -35.006 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: -127.800 (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: 141 Temperature: 1.100000 Total energy: -759.646742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.646742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.646742 (E_RNA) where: Base-Base interactions energy: -417.541 where: short stacking energy: -167.897 Base-Backbone interact. energy: -2.930 local terms energy: -213.176056 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -44.254 flat angles P-C4'-P energy: -33.885 tors. eta vs tors. theta energy: -46.818 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: 6, replica: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -775.951353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.951353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.551353 (E_RNA) where: Base-Base interactions energy: -430.968 where: short stacking energy: -167.483 Base-Backbone interact. energy: -3.075 local terms energy: -210.508539 where: bonds (distance) C4'-P energy: -44.225 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -43.261 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: -131.400 (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: 141 Temperature: 1.200000 Total energy: -768.721933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.721933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.321933 (E_RNA) where: Base-Base interactions energy: -430.262 where: short stacking energy: -162.088 Base-Backbone interact. energy: -2.987 local terms energy: -204.072175 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -40.757 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: -131.400 (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: 141 Temperature: 1.250000 Total energy: -746.766594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.766594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.566594 (E_RNA) where: Base-Base interactions energy: -413.934 where: short stacking energy: -155.488 Base-Backbone interact. energy: -3.089 local terms energy: -196.543776 where: bonds (distance) C4'-P energy: -45.025 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -38.584 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -42.748 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: 9, replica: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -764.112572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.112572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.112572 (E_RNA) where: Base-Base interactions energy: -428.698 where: short stacking energy: -163.823 Base-Backbone interact. energy: -3.359 local terms energy: -206.055651 where: bonds (distance) C4'-P energy: -45.034 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -44.373 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -746.496570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.496570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.696570 (E_RNA) where: Base-Base interactions energy: -413.365 where: short stacking energy: -161.197 Base-Backbone interact. energy: -3.133 local terms energy: -202.198188 where: bonds (distance) C4'-P energy: -44.090 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -37.956 flat angles P-C4'-P energy: -33.160 tors. eta vs tors. theta energy: -43.356 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: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -790.415799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.415799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.815799 (E_RNA) where: Base-Base interactions energy: -438.982 where: short stacking energy: -173.082 Base-Backbone interact. energy: -2.937 local terms energy: -218.896738 where: bonds (distance) C4'-P energy: -48.535 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -43.406 flat angles P-C4'-P energy: -34.231 tors. eta vs tors. theta energy: -49.535 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: 2, replica: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -787.141518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.141518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.741518 (E_RNA) where: Base-Base interactions energy: -435.543 where: short stacking energy: -169.611 Base-Backbone interact. energy: -3.355 local terms energy: -216.842940 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -43.032 flat angles P-C4'-P energy: -34.521 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: -131.400 (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: 142 Temperature: 1.000000 Total energy: -775.224442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.224442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.824442 (E_RNA) where: Base-Base interactions energy: -428.220 where: short stacking energy: -163.444 Base-Backbone interact. energy: -3.211 local terms energy: -212.393249 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -44.530 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -48.844 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: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -766.919643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.919643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.119643 (E_RNA) where: Base-Base interactions energy: -420.321 where: short stacking energy: -167.983 Base-Backbone interact. energy: -3.801 local terms energy: -214.998332 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -45.449 flat angles P-C4'-P energy: -31.355 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: -127.800 (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: 142 Temperature: 1.100000 Total energy: -773.689172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.689172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.089172 (E_RNA) where: Base-Base interactions energy: -427.940 where: short stacking energy: -168.832 Base-Backbone interact. energy: -3.004 local terms energy: -213.144623 where: bonds (distance) C4'-P energy: -47.524 bonds (distance) P-C4' energy: -43.841 flat angles C4'-P-C4' energy: -44.525 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -44.208 Dist. restrs. and SS energy: -129.600 (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: 142 Temperature: 1.150000 Total energy: -755.041751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.041751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.641751 (E_RNA) where: Base-Base interactions energy: -421.392 where: short stacking energy: -167.539 Base-Backbone interact. energy: -3.002 local terms energy: -199.247045 where: bonds (distance) C4'-P energy: -45.311 bonds (distance) P-C4' energy: -35.673 flat angles C4'-P-C4' energy: -42.462 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -45.353 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: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -768.432700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.432700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.032700 (E_RNA) where: Base-Base interactions energy: -424.722 where: short stacking energy: -167.503 Base-Backbone interact. energy: -3.215 local terms energy: -209.096543 where: bonds (distance) C4'-P energy: -45.513 bonds (distance) P-C4' energy: -40.937 flat angles C4'-P-C4' energy: -41.401 flat angles P-C4'-P energy: -34.385 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: -131.400 (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: 142 Temperature: 1.250000 Total energy: -752.143279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.143279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.543279 (E_RNA) where: Base-Base interactions energy: -411.721 where: short stacking energy: -156.759 Base-Backbone interact. energy: -3.068 local terms energy: -207.754334 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -43.804 flat angles P-C4'-P energy: -34.825 tors. eta vs tors. theta energy: -44.066 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: 9, replica: 3 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -741.066632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.066632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.266632 (E_RNA) where: Base-Base interactions energy: -404.379 where: short stacking energy: -154.139 Base-Backbone interact. energy: -3.089 local terms energy: -205.798340 where: bonds (distance) C4'-P energy: -43.662 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -42.860 flat angles P-C4'-P energy: -33.068 tors. eta vs tors. theta energy: -42.381 Dist. restrs. and SS energy: -127.800 (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: 142 Temperature: 1.350000 Total energy: -755.895174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.895174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.095174 (E_RNA) where: Base-Base interactions energy: -417.052 where: short stacking energy: -159.121 Base-Backbone interact. energy: -2.384 local terms energy: -208.658899 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -41.303 flat angles P-C4'-P energy: -34.309 tors. eta vs tors. theta energy: -43.551 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: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -783.811130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.811130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.411130 (E_RNA) where: Base-Base interactions energy: -430.385 where: short stacking energy: -160.193 Base-Backbone interact. energy: -2.940 local terms energy: -219.086084 where: bonds (distance) C4'-P energy: -48.854 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -43.654 flat angles P-C4'-P energy: -35.500 tors. eta vs tors. theta energy: -46.420 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: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -785.644668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.644668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.444668 (E_RNA) where: Base-Base interactions energy: -437.449 where: short stacking energy: -168.391 Base-Backbone interact. energy: -2.944 local terms energy: -212.052007 where: bonds (distance) C4'-P energy: -46.718 bonds (distance) P-C4' energy: -42.282 flat angles C4'-P-C4' energy: -42.617 flat angles P-C4'-P energy: -33.176 tors. eta vs tors. theta energy: -47.259 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: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -774.980257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.980257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.380257 (E_RNA) where: Base-Base interactions energy: -428.011 where: short stacking energy: -173.448 Base-Backbone interact. energy: -2.956 local terms energy: -214.413292 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -34.625 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: -129.600 (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: 143 Temperature: 1.050000 Total energy: -766.138216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.138216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.938216 (E_RNA) where: Base-Base interactions energy: -419.983 where: short stacking energy: -157.177 Base-Backbone interact. energy: -2.104 local terms energy: -210.850571 where: bonds (distance) C4'-P energy: -45.835 bonds (distance) P-C4' energy: -42.756 flat angles C4'-P-C4' energy: -41.839 flat angles P-C4'-P energy: -32.786 tors. eta vs tors. theta energy: -47.634 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: 143 Temperature: 1.100000 Total energy: -771.893518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.893518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.693518 (E_RNA) where: Base-Base interactions energy: -429.074 where: short stacking energy: -167.566 Base-Backbone interact. energy: -3.228 local terms energy: -206.391229 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -33.461 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: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -774.524614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.524614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.124614 (E_RNA) where: Base-Base interactions energy: -432.614 where: short stacking energy: -166.518 Base-Backbone interact. energy: -3.728 local terms energy: -206.782143 where: bonds (distance) C4'-P energy: -43.997 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -37.960 flat angles P-C4'-P energy: -32.475 tors. eta vs tors. theta energy: -48.265 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: 7, replica: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -756.805858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.805858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.805858 (E_RNA) where: Base-Base interactions energy: -422.304 where: short stacking energy: -163.437 Base-Backbone interact. energy: -2.990 local terms energy: -205.511257 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -42.404 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -755.484999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.484999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.684999 (E_RNA) where: Base-Base interactions energy: -422.094 where: short stacking energy: -162.099 Base-Backbone interact. energy: -3.148 local terms energy: -202.442642 where: bonds (distance) C4'-P energy: -44.504 bonds (distance) P-C4' energy: -39.878 flat angles C4'-P-C4' energy: -42.390 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -45.185 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: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -739.542608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.542608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.142608 (E_RNA) where: Base-Base interactions energy: -403.808 where: short stacking energy: -156.886 Base-Backbone interact. energy: -2.898 local terms energy: -201.436228 where: bonds (distance) C4'-P energy: -46.062 bonds (distance) P-C4' energy: -42.661 flat angles C4'-P-C4' energy: -37.728 flat angles P-C4'-P energy: -33.454 tors. eta vs tors. theta energy: -41.531 Dist. restrs. and SS energy: -131.400 (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: 143 Temperature: 1.350000 Total energy: -749.613840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.613840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.213840 (E_RNA) where: Base-Base interactions energy: -413.034 where: short stacking energy: -160.341 Base-Backbone interact. energy: -3.155 local terms energy: -202.024835 where: bonds (distance) C4'-P energy: -45.401 bonds (distance) P-C4' energy: -39.488 flat angles C4'-P-C4' energy: -43.689 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -41.801 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: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -787.729522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.729522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.129522 (E_RNA) where: Base-Base interactions energy: -440.002 where: short stacking energy: -165.004 Base-Backbone interact. energy: -3.625 local terms energy: -214.503090 where: bonds (distance) C4'-P energy: -46.321 bonds (distance) P-C4' energy: -42.802 flat angles C4'-P-C4' energy: -41.121 flat angles P-C4'-P energy: -36.090 tors. eta vs tors. theta energy: -48.169 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: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -780.865381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.865381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.465381 (E_RNA) where: Base-Base interactions energy: -433.838 where: short stacking energy: -169.322 Base-Backbone interact. energy: -2.991 local terms energy: -212.636300 where: bonds (distance) C4'-P energy: -46.456 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -42.698 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -46.993 Dist. restrs. and SS energy: -131.400 (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: 144 Temperature: 1.000000 Total energy: -782.561793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.561793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.361793 (E_RNA) where: Base-Base interactions energy: -435.062 where: short stacking energy: -164.473 Base-Backbone interact. energy: -2.896 local terms energy: -211.403477 where: bonds (distance) C4'-P energy: -46.094 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -42.388 flat angles P-C4'-P energy: -32.544 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: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -773.526796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.526796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.326796 (E_RNA) where: Base-Base interactions energy: -422.882 where: short stacking energy: -164.527 Base-Backbone interact. energy: -3.164 local terms energy: -214.280737 where: bonds (distance) C4'-P energy: -47.223 bonds (distance) P-C4' energy: -41.171 flat angles C4'-P-C4' energy: -44.186 flat angles P-C4'-P energy: -33.274 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -766.599933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.599933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.999933 (E_RNA) where: Base-Base interactions energy: -416.586 where: short stacking energy: -158.116 Base-Backbone interact. energy: -4.408 local terms energy: -216.006259 where: bonds (distance) C4'-P energy: -45.513 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -43.408 flat angles P-C4'-P energy: -36.509 tors. eta vs tors. theta energy: -46.637 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: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -766.023813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.023813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.623813 (E_RNA) where: Base-Base interactions energy: -424.190 where: short stacking energy: -167.720 Base-Backbone interact. energy: -2.994 local terms energy: -207.439331 where: bonds (distance) C4'-P energy: -42.159 bonds (distance) P-C4' energy: -45.470 flat angles C4'-P-C4' energy: -42.981 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -44.329 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: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -756.474229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.474229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.874229 (E_RNA) where: Base-Base interactions energy: -410.089 where: short stacking energy: -151.837 Base-Backbone interact. energy: -5.301 local terms energy: -211.484686 where: bonds (distance) C4'-P energy: -44.440 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -42.770 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -50.194 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: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -759.897024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.897024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.697024 (E_RNA) where: Base-Base interactions energy: -418.983 where: short stacking energy: -156.083 Base-Backbone interact. energy: -1.845 local terms energy: -205.869206 where: bonds (distance) C4'-P energy: -42.557 bonds (distance) P-C4' energy: -44.235 flat angles C4'-P-C4' energy: -39.935 flat angles P-C4'-P energy: -34.138 tors. eta vs tors. theta energy: -45.004 Dist. restrs. and SS energy: -133.200 (S_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: 144 Temperature: 1.300000 Total energy: -751.610899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.610899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.210899 (E_RNA) where: Base-Base interactions energy: -408.943 where: short stacking energy: -159.055 Base-Backbone interact. energy: -2.888 local terms energy: -208.380239 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -41.861 flat angles P-C4'-P energy: -34.223 tors. eta vs tors. theta energy: -44.506 Dist. restrs. and SS energy: -131.400 (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: 144 Temperature: 1.350000 Total energy: -738.129461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.129461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.929461 (E_RNA) where: Base-Base interactions energy: -394.019 where: short stacking energy: -153.271 Base-Backbone interact. energy: -3.009 local terms energy: -207.901503 where: bonds (distance) C4'-P energy: -46.573 bonds (distance) P-C4' energy: -41.675 flat angles C4'-P-C4' energy: -43.983 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -43.233 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: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -791.552209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.552209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.952209 (E_RNA) where: Base-Base interactions energy: -439.552 where: short stacking energy: -174.413 Base-Backbone interact. energy: -2.891 local terms energy: -219.509603 where: bonds (distance) C4'-P energy: -48.188 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -43.330 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -49.314 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: 2, replica: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -785.651313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.651313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.251313 (E_RNA) where: Base-Base interactions energy: -436.838 where: short stacking energy: -172.640 Base-Backbone interact. energy: -4.095 local terms energy: -213.318786 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -45.806 flat angles P-C4'-P energy: -32.267 tors. eta vs tors. theta energy: -51.054 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: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -781.440615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.440615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.840615 (E_RNA) where: Base-Base interactions energy: -432.771 where: short stacking energy: -173.417 Base-Backbone interact. energy: -3.087 local terms energy: -215.982418 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -44.335 flat angles C4'-P-C4' energy: -41.892 flat angles P-C4'-P energy: -34.476 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: -129.600 (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: 145 Temperature: 1.050000 Total energy: -771.585751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.585751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.185751 (E_RNA) where: Base-Base interactions energy: -425.664 where: short stacking energy: -157.795 Base-Backbone interact. energy: -2.945 local terms energy: -211.577129 where: bonds (distance) C4'-P energy: -46.639 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -40.071 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -47.252 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: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -769.124023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.124023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.924023 (E_RNA) where: Base-Base interactions energy: -419.879 where: short stacking energy: -159.900 Base-Backbone interact. energy: -3.077 local terms energy: -212.968732 where: bonds (distance) C4'-P energy: -46.751 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -41.225 flat angles P-C4'-P energy: -35.361 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: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -767.944075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.944075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.344075 (E_RNA) where: Base-Base interactions energy: -425.240 where: short stacking energy: -159.956 Base-Backbone interact. energy: -3.531 local terms energy: -209.572437 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -40.808 flat angles C4'-P-C4' energy: -44.894 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -45.872 Dist. restrs. and SS energy: -129.600 (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: 145 Temperature: 1.200000 Total energy: -771.920990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.920990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.520990 (E_RNA) where: Base-Base interactions energy: -420.318 where: short stacking energy: -164.415 Base-Backbone interact. energy: -4.424 local terms energy: -215.778430 where: bonds (distance) C4'-P energy: -46.474 bonds (distance) P-C4' energy: -43.340 flat angles C4'-P-C4' energy: -43.170 flat angles P-C4'-P energy: -33.802 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: -131.400 (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: 145 Temperature: 1.250000 Total energy: -751.119585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.119585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.719585 (E_RNA) where: Base-Base interactions energy: -408.926 where: short stacking energy: -164.120 Base-Backbone interact. energy: -2.955 local terms energy: -207.838117 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -47.065 flat angles P-C4'-P energy: -31.631 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: 9, replica: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -759.576041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.576041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.776041 (E_RNA) where: Base-Base interactions energy: -415.631 where: short stacking energy: -158.381 Base-Backbone interact. energy: -3.977 local terms energy: -212.167924 where: bonds (distance) C4'-P energy: -46.392 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -41.809 flat angles P-C4'-P energy: -31.539 tors. eta vs tors. theta energy: -48.781 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: 10, replica: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -774.976046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.976046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.576046 (E_RNA) where: Base-Base interactions energy: -426.416 where: short stacking energy: -167.274 Base-Backbone interact. energy: -3.045 local terms energy: -214.114237 where: bonds (distance) C4'-P energy: -46.722 bonds (distance) P-C4' energy: -40.471 flat angles C4'-P-C4' energy: -42.131 flat angles P-C4'-P energy: -35.028 tors. eta vs tors. theta energy: -49.762 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: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -788.891357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.891357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.491357 (E_RNA) where: Base-Base interactions energy: -437.685 where: short stacking energy: -171.329 Base-Backbone interact. energy: -3.018 local terms energy: -216.788168 where: bonds (distance) C4'-P energy: -48.350 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -41.110 flat angles P-C4'-P energy: -35.769 tors. eta vs tors. theta energy: -48.462 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: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -789.089897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.089897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.689897 (E_RNA) where: Base-Base interactions energy: -437.653 where: short stacking energy: -174.538 Base-Backbone interact. energy: -3.034 local terms energy: -217.002328 where: bonds (distance) C4'-P energy: -45.778 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -34.940 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: -131.400 (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: 146 Temperature: 1.000000 Total energy: -780.232744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.232744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.432744 (E_RNA) where: Base-Base interactions energy: -437.801 where: short stacking energy: -164.734 Base-Backbone interact. energy: -2.926 local terms energy: -211.705231 where: bonds (distance) C4'-P energy: -46.334 bonds (distance) P-C4' energy: -42.135 flat angles C4'-P-C4' energy: -45.901 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -46.083 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: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -779.541698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.541698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.141698 (E_RNA) where: Base-Base interactions energy: -435.513 where: short stacking energy: -169.843 Base-Backbone interact. energy: -5.694 local terms energy: -206.935191 where: bonds (distance) C4'-P energy: -42.135 bonds (distance) P-C4' energy: -42.796 flat angles C4'-P-C4' energy: -42.167 flat angles P-C4'-P energy: -31.668 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: -131.400 (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: 146 Temperature: 1.100000 Total energy: -766.275136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.275136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.875136 (E_RNA) where: Base-Base interactions energy: -420.880 where: short stacking energy: -162.711 Base-Backbone interact. energy: -3.480 local terms energy: -210.515761 where: bonds (distance) C4'-P energy: -46.884 bonds (distance) P-C4' energy: -41.664 flat angles C4'-P-C4' energy: -43.524 flat angles P-C4'-P energy: -31.583 tors. eta vs tors. theta energy: -46.861 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: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -766.995320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.995320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.595320 (E_RNA) where: Base-Base interactions energy: -421.205 where: short stacking energy: -159.942 Base-Backbone interact. energy: -3.570 local terms energy: -210.820327 where: bonds (distance) C4'-P energy: -45.964 bonds (distance) P-C4' energy: -41.366 flat angles C4'-P-C4' energy: -44.243 flat angles P-C4'-P energy: -34.698 tors. eta vs tors. theta energy: -44.549 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: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -756.698839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.698839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.498839 (E_RNA) where: Base-Base interactions energy: -409.497 where: short stacking energy: -157.256 Base-Backbone interact. energy: -3.303 local terms energy: -210.698345 where: bonds (distance) C4'-P energy: -42.069 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -46.833 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -46.872 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: 8, replica: 5 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -762.825185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.825185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.025185 (E_RNA) where: Base-Base interactions energy: -424.695 where: short stacking energy: -160.436 Base-Backbone interact. energy: -3.294 local terms energy: -207.035693 where: bonds (distance) C4'-P energy: -42.163 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -42.980 flat angles P-C4'-P energy: -32.307 tors. eta vs tors. theta energy: -48.041 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: 9, replica: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -766.126543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.126543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.726543 (E_RNA) where: Base-Base interactions energy: -416.230 where: short stacking energy: -165.785 Base-Backbone interact. energy: -2.994 local terms energy: -215.502750 where: bonds (distance) C4'-P energy: -45.385 bonds (distance) P-C4' energy: -43.874 flat angles C4'-P-C4' energy: -41.250 flat angles P-C4'-P energy: -35.890 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: -131.400 (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: 146 Temperature: 1.350000 Total energy: -747.271018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.271018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.071018 (E_RNA) where: Base-Base interactions energy: -405.192 where: short stacking energy: -151.727 Base-Backbone interact. energy: -3.001 local terms energy: -205.877704 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -42.157 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -42.724 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: 1, replica: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -792.351869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.351869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.951869 (E_RNA) where: Base-Base interactions energy: -438.548 where: short stacking energy: -170.633 Base-Backbone interact. energy: -2.898 local terms energy: -219.505900 where: bonds (distance) C4'-P energy: -47.227 bonds (distance) P-C4' energy: -43.791 flat angles C4'-P-C4' energy: -44.899 flat angles P-C4'-P energy: -35.115 tors. eta vs tors. theta energy: -48.474 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: 2, replica: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -772.287886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.287886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.087886 (E_RNA) where: Base-Base interactions energy: -421.094 where: short stacking energy: -166.997 Base-Backbone interact. energy: -1.768 local terms energy: -216.226068 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -45.557 flat angles P-C4'-P energy: -33.177 tors. eta vs tors. theta energy: -45.726 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: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -784.646541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.646541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.246541 (E_RNA) where: Base-Base interactions energy: -437.483 where: short stacking energy: -171.039 Base-Backbone interact. energy: -3.842 local terms energy: -211.921680 where: bonds (distance) C4'-P energy: -44.226 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -40.048 flat angles P-C4'-P energy: -34.614 tors. eta vs tors. theta energy: -49.520 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: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -774.214895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.214895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.814895 (E_RNA) where: Base-Base interactions energy: -428.424 where: short stacking energy: -159.153 Base-Backbone interact. energy: -2.931 local terms energy: -211.459657 where: bonds (distance) C4'-P energy: -44.027 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -41.354 flat angles P-C4'-P energy: -36.132 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: -131.400 (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: 147 Temperature: 1.100000 Total energy: -773.770771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.770771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.370771 (E_RNA) where: Base-Base interactions energy: -425.592 where: short stacking energy: -163.560 Base-Backbone interact. energy: -2.913 local terms energy: -213.866400 where: bonds (distance) C4'-P energy: -47.372 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -41.796 flat angles P-C4'-P energy: -32.022 tors. eta vs tors. theta energy: -46.991 Dist. restrs. and SS energy: -131.400 (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: 147 Temperature: 1.150000 Total energy: -767.925465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.925465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.525465 (E_RNA) where: Base-Base interactions energy: -419.969 where: short stacking energy: -159.416 Base-Backbone interact. energy: -3.373 local terms energy: -213.183296 where: bonds (distance) C4'-P energy: -47.674 bonds (distance) P-C4' energy: -44.850 flat angles C4'-P-C4' energy: -39.924 flat angles P-C4'-P energy: -36.344 tors. eta vs tors. theta energy: -44.392 Dist. restrs. and SS energy: -131.400 (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: 147 Temperature: 1.200000 Total energy: -751.700334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.700334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.300334 (E_RNA) where: Base-Base interactions energy: -410.220 where: short stacking energy: -160.942 Base-Backbone interact. energy: -3.538 local terms energy: -206.542884 where: bonds (distance) C4'-P energy: -46.838 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -42.113 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -42.917 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: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -754.218034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.218034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.618034 (E_RNA) where: Base-Base interactions energy: -412.888 where: short stacking energy: -151.099 Base-Backbone interact. energy: -3.120 local terms energy: -208.610798 where: bonds (distance) C4'-P energy: -46.644 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -44.751 flat angles P-C4'-P energy: -34.095 tors. eta vs tors. theta energy: -40.135 Dist. restrs. and SS energy: -129.600 (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: 147 Temperature: 1.300000 Total energy: -763.371975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.371975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.971975 (E_RNA) where: Base-Base interactions energy: -426.914 where: short stacking energy: -164.993 Base-Backbone interact. energy: -1.043 local terms energy: -204.015598 where: bonds (distance) C4'-P energy: -40.302 bonds (distance) P-C4' energy: -40.050 flat angles C4'-P-C4' energy: -43.695 flat angles P-C4'-P energy: -31.250 tors. eta vs tors. theta energy: -48.718 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: 10, replica: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -746.722405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.722405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.922405 (E_RNA) where: Base-Base interactions energy: -412.601 where: short stacking energy: -158.304 Base-Backbone interact. energy: -3.513 local terms energy: -202.808229 where: bonds (distance) C4'-P energy: -41.042 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -44.962 flat angles P-C4'-P energy: -32.377 tors. eta vs tors. theta energy: -41.958 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: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -787.951448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.951448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.551448 (E_RNA) where: Base-Base interactions energy: -440.863 where: short stacking energy: -163.507 Base-Backbone interact. energy: -3.072 local terms energy: -212.616597 where: bonds (distance) C4'-P energy: -47.628 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -43.942 flat angles P-C4'-P energy: -31.010 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: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -773.784494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.784494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.384494 (E_RNA) where: Base-Base interactions energy: -426.424 where: short stacking energy: -156.921 Base-Backbone interact. energy: -3.661 local terms energy: -212.299973 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -44.587 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -46.093 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: 3, replica: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -777.471188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.471188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.871188 (E_RNA) where: Base-Base interactions energy: -434.803 where: short stacking energy: -163.322 Base-Backbone interact. energy: -3.036 local terms energy: -210.032381 where: bonds (distance) C4'-P energy: -44.169 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -42.577 flat angles P-C4'-P energy: -33.416 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: 4, replica: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -783.542869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.542869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.142869 (E_RNA) where: Base-Base interactions energy: -440.038 where: short stacking energy: -176.804 Base-Backbone interact. energy: -3.612 local terms energy: -208.493447 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -41.103 flat angles C4'-P-C4' energy: -41.848 flat angles P-C4'-P energy: -29.868 tors. eta vs tors. theta energy: -50.899 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: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -769.658554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.658554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.458554 (E_RNA) where: Base-Base interactions energy: -426.653 where: short stacking energy: -166.590 Base-Backbone interact. energy: -3.166 local terms energy: -206.639166 where: bonds (distance) C4'-P energy: -47.269 bonds (distance) P-C4' energy: -41.185 flat angles C4'-P-C4' energy: -40.944 flat angles P-C4'-P energy: -33.096 tors. eta vs tors. theta energy: -44.144 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: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -774.672110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.672110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.472110 (E_RNA) where: Base-Base interactions energy: -430.122 where: short stacking energy: -168.846 Base-Backbone interact. energy: -3.076 local terms energy: -208.273840 where: bonds (distance) C4'-P energy: -40.947 bonds (distance) P-C4' energy: -41.682 flat angles C4'-P-C4' energy: -44.737 flat angles P-C4'-P energy: -33.112 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: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -762.729129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.729129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.129129 (E_RNA) where: Base-Base interactions energy: -418.989 where: short stacking energy: -164.232 Base-Backbone interact. energy: -3.030 local terms energy: -211.110139 where: bonds (distance) C4'-P energy: -47.016 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -40.232 flat angles P-C4'-P energy: -34.922 tors. eta vs tors. theta energy: -45.888 Dist. restrs. and SS energy: -129.600 (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: 148 Temperature: 1.250000 Total energy: -754.914265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.914265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.114265 (E_RNA) where: Base-Base interactions energy: -421.548 where: short stacking energy: -152.811 Base-Backbone interact. energy: -3.161 local terms energy: -202.405190 where: bonds (distance) C4'-P energy: -43.696 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -39.275 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -42.720 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: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -759.529732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.529732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.529732 (E_RNA) where: Base-Base interactions energy: -420.448 where: short stacking energy: -163.563 Base-Backbone interact. energy: -2.683 local terms energy: -210.399478 where: bonds (distance) C4'-P energy: -46.760 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -43.674 flat angles P-C4'-P energy: -31.446 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -744.707994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.707994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.307994 (E_RNA) where: Base-Base interactions energy: -403.037 where: short stacking energy: -158.891 Base-Backbone interact. energy: -4.081 local terms energy: -206.190327 where: bonds (distance) C4'-P energy: -45.288 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -42.339 flat angles P-C4'-P energy: -30.609 tors. eta vs tors. theta energy: -45.474 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: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -790.491196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.491196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.291196 (E_RNA) where: Base-Base interactions energy: -436.304 where: short stacking energy: -171.762 Base-Backbone interact. energy: -2.934 local terms energy: -218.052825 where: bonds (distance) C4'-P energy: -48.233 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -43.416 flat angles P-C4'-P energy: -33.444 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -783.762761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.762761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.162761 (E_RNA) where: Base-Base interactions energy: -433.952 where: short stacking energy: -171.020 Base-Backbone interact. energy: -2.930 local terms energy: -217.280440 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -42.937 flat angles C4'-P-C4' energy: -44.992 flat angles P-C4'-P energy: -35.431 tors. eta vs tors. theta energy: -46.470 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: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -787.099337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.099337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.899337 (E_RNA) where: Base-Base interactions energy: -440.499 where: short stacking energy: -170.196 Base-Backbone interact. energy: -2.994 local terms energy: -210.407234 where: bonds (distance) C4'-P energy: -42.694 bonds (distance) P-C4' energy: -41.666 flat angles C4'-P-C4' energy: -41.683 flat angles P-C4'-P energy: -34.512 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: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -770.080531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.080531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.480531 (E_RNA) where: Base-Base interactions energy: -434.791 where: short stacking energy: -168.552 Base-Backbone interact. energy: -3.444 local terms energy: -202.245189 where: bonds (distance) C4'-P energy: -44.627 bonds (distance) P-C4' energy: -41.246 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: -129.600 (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: 149 Temperature: 1.100000 Total energy: -785.904098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.904098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.304098 (E_RNA) where: Base-Base interactions energy: -433.918 where: short stacking energy: -170.451 Base-Backbone interact. energy: -3.342 local terms energy: -219.044382 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -45.260 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: -129.600 (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: 149 Temperature: 1.150000 Total energy: -777.696013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.696013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.296013 (E_RNA) where: Base-Base interactions energy: -428.940 where: short stacking energy: -162.519 Base-Backbone interact. energy: -2.971 local terms energy: -214.385048 where: bonds (distance) C4'-P energy: -46.104 bonds (distance) P-C4' energy: -44.289 flat angles C4'-P-C4' energy: -44.458 flat angles P-C4'-P energy: -33.976 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: -131.400 (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: 149 Temperature: 1.200000 Total energy: -761.929244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.929244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.529244 (E_RNA) where: Base-Base interactions energy: -419.640 where: short stacking energy: -165.443 Base-Backbone interact. energy: -3.079 local terms energy: -207.809904 where: bonds (distance) C4'-P energy: -41.187 bonds (distance) P-C4' energy: -41.609 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -48.601 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: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -744.764139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.764139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.764139 (E_RNA) where: Base-Base interactions energy: -412.120 where: short stacking energy: -157.836 Base-Backbone interact. energy: -3.537 local terms energy: -203.107070 where: bonds (distance) C4'-P energy: -40.591 bonds (distance) P-C4' energy: -45.424 flat angles C4'-P-C4' energy: -43.248 flat angles P-C4'-P energy: -29.752 tors. eta vs tors. theta energy: -44.092 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -750.634947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.634947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.834947 (E_RNA) where: Base-Base interactions energy: -410.132 where: short stacking energy: -153.212 Base-Backbone interact. energy: -3.165 local terms energy: -209.537980 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -44.420 flat angles P-C4'-P energy: -33.260 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: -127.800 (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: 149 Temperature: 1.350000 Total energy: -740.916046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.916046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.516046 (E_RNA) where: Base-Base interactions energy: -402.679 where: short stacking energy: -153.161 Base-Backbone interact. energy: -3.496 local terms energy: -203.341282 where: bonds (distance) C4'-P energy: -41.323 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -42.607 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -40.283 Dist. restrs. and SS energy: -131.400 (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: 150 Temperature: 0.900000 Total energy: -785.678806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.678806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.278806 (E_RNA) where: Base-Base interactions energy: -434.217 where: short stacking energy: -171.098 Base-Backbone interact. energy: -3.547 local terms energy: -216.515055 where: bonds (distance) C4'-P energy: -45.932 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -35.245 tors. eta vs tors. theta energy: -46.816 Dist. restrs. and SS energy: -131.400 (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: 150 Temperature: 0.950000 Total energy: -784.576494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.576494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.376494 (E_RNA) where: Base-Base interactions energy: -437.501 where: short stacking energy: -170.309 Base-Backbone interact. energy: -2.879 local terms energy: -210.996410 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -41.470 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -46.487 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: 3, replica: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -770.260520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.260520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.060520 (E_RNA) where: Base-Base interactions energy: -414.434 where: short stacking energy: -162.689 Base-Backbone interact. energy: -3.854 local terms energy: -218.771843 where: bonds (distance) C4'-P energy: -45.501 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -43.212 flat angles P-C4'-P energy: -35.257 tors. eta vs tors. theta energy: -49.850 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: 4, replica: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -762.703685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.703685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.303685 (E_RNA) where: Base-Base interactions energy: -423.565 where: short stacking energy: -165.530 Base-Backbone interact. energy: -3.744 local terms energy: -203.995119 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -44.714 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -46.479 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: 5, replica: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -773.456060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.456060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.056060 (E_RNA) where: Base-Base interactions energy: -425.537 where: short stacking energy: -164.820 Base-Backbone interact. energy: -2.960 local terms energy: -213.559114 where: bonds (distance) C4'-P energy: -46.010 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -44.577 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: -131.400 (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: 150 Temperature: 1.150000 Total energy: -786.243480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.243480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.043480 (E_RNA) where: Base-Base interactions energy: -434.311 where: short stacking energy: -174.340 Base-Backbone interact. energy: -3.402 local terms energy: -215.330260 where: bonds (distance) C4'-P energy: -46.396 bonds (distance) P-C4' energy: -42.287 flat angles C4'-P-C4' energy: -44.131 flat angles P-C4'-P energy: -32.726 tors. eta vs tors. theta energy: -49.790 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: 7, replica: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -754.628977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.628977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.428977 (E_RNA) where: Base-Base interactions energy: -406.743 where: short stacking energy: -149.320 Base-Backbone interact. energy: -3.015 local terms energy: -211.670637 where: bonds (distance) C4'-P energy: -44.934 bonds (distance) P-C4' energy: -44.617 flat angles C4'-P-C4' energy: -43.704 flat angles P-C4'-P energy: -33.785 tors. eta vs tors. theta energy: -44.630 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: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -762.100454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.100454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.700454 (E_RNA) where: Base-Base interactions energy: -413.906 where: short stacking energy: -155.527 Base-Backbone interact. energy: -3.106 local terms energy: -213.688205 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -43.436 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: -131.400 (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: 150 Temperature: 1.300000 Total energy: -752.839844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.839844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.039844 (E_RNA) where: Base-Base interactions energy: -422.317 where: short stacking energy: -159.186 Base-Backbone interact. energy: -2.363 local terms energy: -200.359566 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -43.816 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -45.541 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: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -734.854635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.854635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.454635 (E_RNA) where: Base-Base interactions energy: -406.650 where: short stacking energy: -150.910 Base-Backbone interact. energy: -3.167 local terms energy: -193.637805 where: bonds (distance) C4'-P energy: -42.007 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -38.154 flat angles P-C4'-P energy: -31.893 tors. eta vs tors. theta energy: -38.895 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: 1, replica: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -790.419215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.419215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.019215 (E_RNA) where: Base-Base interactions energy: -437.182 where: short stacking energy: -168.223 Base-Backbone interact. energy: -3.763 local terms energy: -218.073942 where: bonds (distance) C4'-P energy: -46.400 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -45.879 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -49.428 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: 2, replica: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -783.821361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.821361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.421361 (E_RNA) where: Base-Base interactions energy: -439.387 where: short stacking energy: -169.739 Base-Backbone interact. energy: -3.874 local terms energy: -209.160101 where: bonds (distance) C4'-P energy: -43.844 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -40.567 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: -131.400 (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: 151 Temperature: 1.000000 Total energy: -777.377319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.377319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.577319 (E_RNA) where: Base-Base interactions energy: -432.719 where: short stacking energy: -168.819 Base-Backbone interact. energy: -3.053 local terms energy: -213.804637 where: bonds (distance) C4'-P energy: -46.313 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -42.176 flat angles P-C4'-P energy: -36.774 tors. eta vs tors. theta energy: -48.171 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: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -775.447524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.447524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.047524 (E_RNA) where: Base-Base interactions energy: -427.647 where: short stacking energy: -163.116 Base-Backbone interact. energy: -3.869 local terms energy: -212.531552 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -41.662 flat angles P-C4'-P energy: -33.837 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: -131.400 (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: 151 Temperature: 1.100000 Total energy: -765.263049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.263049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.663049 (E_RNA) where: Base-Base interactions energy: -423.639 where: short stacking energy: -167.202 Base-Backbone interact. energy: -3.194 local terms energy: -208.830350 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -43.119 flat angles P-C4'-P energy: -34.018 tors. eta vs tors. theta energy: -47.017 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: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -764.609865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.609865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.009865 (E_RNA) where: Base-Base interactions energy: -423.633 where: short stacking energy: -166.466 Base-Backbone interact. energy: -2.181 local terms energy: -209.195898 where: bonds (distance) C4'-P energy: -42.458 bonds (distance) P-C4' energy: -45.169 flat angles C4'-P-C4' energy: -39.757 flat angles P-C4'-P energy: -35.539 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: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -767.216940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.216940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.616940 (E_RNA) where: Base-Base interactions energy: -427.469 where: short stacking energy: -163.883 Base-Backbone interact. energy: -3.189 local terms energy: -206.958988 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -41.549 flat angles C4'-P-C4' energy: -41.831 flat angles P-C4'-P energy: -31.972 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: -129.600 (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: 151 Temperature: 1.250000 Total energy: -771.867345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.867345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.267345 (E_RNA) where: Base-Base interactions energy: -428.152 where: short stacking energy: -164.900 Base-Backbone interact. energy: -2.966 local terms energy: -211.149688 where: bonds (distance) C4'-P energy: -44.716 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -41.602 flat angles P-C4'-P energy: -33.653 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: -129.600 (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: 151 Temperature: 1.300000 Total energy: -753.157842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.157842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.957842 (E_RNA) where: Base-Base interactions energy: -404.518 where: short stacking energy: -158.929 Base-Backbone interact. energy: -3.085 local terms energy: -212.354978 where: bonds (distance) C4'-P energy: -47.485 bonds (distance) P-C4' energy: -44.589 flat angles C4'-P-C4' energy: -40.152 flat angles P-C4'-P energy: -33.819 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: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -748.826907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.826907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.426907 (E_RNA) where: Base-Base interactions energy: -411.657 where: short stacking energy: -156.419 Base-Backbone interact. energy: -3.029 local terms energy: -202.740049 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -35.203 tors. eta vs tors. theta energy: -40.047 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: 1, replica: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -789.813875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.813875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.413875 (E_RNA) where: Base-Base interactions energy: -437.573 where: short stacking energy: -173.077 Base-Backbone interact. energy: -2.976 local terms energy: -217.864805 where: bonds (distance) C4'-P energy: -44.773 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -45.403 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: -48.942 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: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -785.948877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.948877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.548877 (E_RNA) where: Base-Base interactions energy: -433.243 where: short stacking energy: -167.033 Base-Backbone interact. energy: -3.769 local terms energy: -217.536545 where: bonds (distance) C4'-P energy: -44.663 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -45.075 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -49.385 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: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -788.193202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.193202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.793202 (E_RNA) where: Base-Base interactions energy: -432.963 where: short stacking energy: -170.347 Base-Backbone interact. energy: -4.123 local terms energy: -219.707663 where: bonds (distance) C4'-P energy: -48.296 bonds (distance) P-C4' energy: -42.100 flat angles C4'-P-C4' energy: -44.871 flat angles P-C4'-P energy: -35.373 tors. eta vs tors. theta energy: -49.068 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: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -772.190099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.190099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.390099 (E_RNA) where: Base-Base interactions energy: -436.149 where: short stacking energy: -168.815 Base-Backbone interact. energy: -3.216 local terms energy: -205.025120 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -41.784 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -46.694 Dist. restrs. and SS energy: -127.800 (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: 152 Temperature: 1.100000 Total energy: -765.301317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.301317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.701317 (E_RNA) where: Base-Base interactions energy: -422.059 where: short stacking energy: -167.663 Base-Backbone interact. energy: -2.997 local terms energy: -210.645145 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -41.955 flat angles C4'-P-C4' energy: -41.822 flat angles P-C4'-P energy: -35.892 tors. eta vs tors. theta energy: -47.379 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: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -764.768675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.768675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.168675 (E_RNA) where: Base-Base interactions energy: -420.609 where: short stacking energy: -161.735 Base-Backbone interact. energy: -3.080 local terms energy: -211.479797 where: bonds (distance) C4'-P energy: -44.673 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -41.115 flat angles P-C4'-P energy: -33.129 tors. eta vs tors. theta energy: -48.084 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: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -766.275303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.275303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.875303 (E_RNA) where: Base-Base interactions energy: -422.615 where: short stacking energy: -159.969 Base-Backbone interact. energy: -3.018 local terms energy: -209.241969 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -43.164 flat angles P-C4'-P energy: -32.483 tors. eta vs tors. theta energy: -44.838 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: 8, replica: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -761.183574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.183574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.783574 (E_RNA) where: Base-Base interactions energy: -418.328 where: short stacking energy: -161.065 Base-Backbone interact. energy: -3.094 local terms energy: -208.361699 where: bonds (distance) C4'-P energy: -42.521 bonds (distance) P-C4' energy: -44.737 flat angles C4'-P-C4' energy: -41.646 flat angles P-C4'-P energy: -34.775 tors. eta vs tors. theta energy: -44.683 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: 9, replica: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -757.810857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.810857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.210857 (E_RNA) where: Base-Base interactions energy: -416.685 where: short stacking energy: -162.051 Base-Backbone interact. energy: -2.629 local terms energy: -208.897148 where: bonds (distance) C4'-P energy: -41.514 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -44.484 flat angles P-C4'-P energy: -30.263 tors. eta vs tors. theta energy: -48.966 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: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -749.029773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.029773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.629773 (E_RNA) where: Base-Base interactions energy: -407.169 where: short stacking energy: -146.279 Base-Backbone interact. energy: -3.099 local terms energy: -207.362102 where: bonds (distance) C4'-P energy: -47.054 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -43.589 flat angles P-C4'-P energy: -34.014 tors. eta vs tors. theta energy: -43.324 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: 1, replica: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -787.134955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.134955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.934955 (E_RNA) where: Base-Base interactions energy: -432.777 where: short stacking energy: -169.269 Base-Backbone interact. energy: -4.492 local terms energy: -216.665759 where: bonds (distance) C4'-P energy: -46.628 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -45.608 flat angles P-C4'-P energy: -32.167 tors. eta vs tors. theta energy: -49.133 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: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -778.584566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.584566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.384566 (E_RNA) where: Base-Base interactions energy: -423.647 where: short stacking energy: -166.506 Base-Backbone interact. energy: -5.657 local terms energy: -216.080558 where: bonds (distance) C4'-P energy: -46.226 bonds (distance) P-C4' energy: -41.713 flat angles C4'-P-C4' energy: -44.638 flat angles P-C4'-P energy: -36.675 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -787.986713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.986713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.586713 (E_RNA) where: Base-Base interactions energy: -438.010 where: short stacking energy: -172.062 Base-Backbone interact. energy: -2.945 local terms energy: -215.631652 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -43.870 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -32.766 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: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -780.784027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.784027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.584027 (E_RNA) where: Base-Base interactions energy: -432.944 where: short stacking energy: -173.002 Base-Backbone interact. energy: -1.162 local terms energy: -213.478500 where: bonds (distance) C4'-P energy: -43.879 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -42.604 flat angles P-C4'-P energy: -34.869 tors. eta vs tors. theta energy: -48.554 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: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -769.906009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.906009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.706009 (E_RNA) where: Base-Base interactions energy: -427.300 where: short stacking energy: -162.595 Base-Backbone interact. energy: -3.057 local terms energy: -206.348712 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -42.493 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -32.410 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: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -763.700335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.700335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.300335 (E_RNA) where: Base-Base interactions energy: -416.838 where: short stacking energy: -163.930 Base-Backbone interact. energy: -3.113 local terms energy: -212.348639 where: bonds (distance) C4'-P energy: -47.653 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -43.674 flat angles P-C4'-P energy: -35.758 tors. eta vs tors. theta energy: -46.587 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: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -765.000493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.000493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.800493 (E_RNA) where: Base-Base interactions energy: -421.787 where: short stacking energy: -166.768 Base-Backbone interact. energy: -3.645 local terms energy: -206.368159 where: bonds (distance) C4'-P energy: -45.136 bonds (distance) P-C4' energy: -38.393 flat angles C4'-P-C4' energy: -45.910 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -45.994 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: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -768.799267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.799267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.399267 (E_RNA) where: Base-Base interactions energy: -428.375 where: short stacking energy: -167.162 Base-Backbone interact. energy: -2.931 local terms energy: -206.094106 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -38.077 flat angles P-C4'-P energy: -32.507 tors. eta vs tors. theta energy: -45.996 Dist. restrs. and SS energy: -131.400 (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: 153 Temperature: 1.300000 Total energy: -757.139128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.139128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.539128 (E_RNA) where: Base-Base interactions energy: -420.656 where: short stacking energy: -162.755 Base-Backbone interact. energy: -2.779 local terms energy: -204.104100 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -45.474 flat angles C4'-P-C4' energy: -45.582 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -43.147 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: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -743.413206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.413206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.613206 (E_RNA) where: Base-Base interactions energy: -405.697 where: short stacking energy: -151.318 Base-Backbone interact. energy: -3.936 local terms energy: -205.979965 where: bonds (distance) C4'-P energy: -43.753 bonds (distance) P-C4' energy: -41.719 flat angles C4'-P-C4' energy: -44.845 flat angles P-C4'-P energy: -34.620 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: 9 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -790.671001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.671001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.271001 (E_RNA) where: Base-Base interactions energy: -439.448 where: short stacking energy: -173.014 Base-Backbone interact. energy: -2.945 local terms energy: -216.877984 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -44.222 flat angles P-C4'-P energy: -34.589 tors. eta vs tors. theta energy: -49.263 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: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -771.022392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.022392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.822392 (E_RNA) where: Base-Base interactions energy: -425.167 where: short stacking energy: -166.279 Base-Backbone interact. energy: -2.978 local terms energy: -209.677703 where: bonds (distance) C4'-P energy: -44.901 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -45.052 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -48.075 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: 3, replica: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -787.851635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.851635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.451635 (E_RNA) where: Base-Base interactions energy: -441.601 where: short stacking energy: -176.302 Base-Backbone interact. energy: -2.927 local terms energy: -211.923100 where: bonds (distance) C4'-P energy: -44.078 bonds (distance) P-C4' energy: -41.333 flat angles C4'-P-C4' energy: -43.757 flat angles P-C4'-P energy: -35.190 tors. eta vs tors. theta energy: -47.566 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: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -785.374876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.374876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.974876 (E_RNA) where: Base-Base interactions energy: -439.736 where: short stacking energy: -169.419 Base-Backbone interact. energy: -3.034 local terms energy: -211.204868 where: bonds (distance) C4'-P energy: -42.968 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -41.797 flat angles P-C4'-P energy: -34.017 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: -131.400 (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: 154 Temperature: 1.100000 Total energy: -768.907072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.907072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.507072 (E_RNA) where: Base-Base interactions energy: -422.928 where: short stacking energy: -163.731 Base-Backbone interact. energy: -3.042 local terms energy: -211.537224 where: bonds (distance) C4'-P energy: -46.139 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -44.355 flat angles P-C4'-P energy: -32.929 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: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -762.664344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.664344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.464344 (E_RNA) where: Base-Base interactions energy: -414.596 where: short stacking energy: -163.245 Base-Backbone interact. energy: -3.017 local terms energy: -211.850563 where: bonds (distance) C4'-P energy: -47.848 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -44.918 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -46.225 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: 154 Temperature: 1.200000 Total energy: -771.826227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.826227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.426227 (E_RNA) where: Base-Base interactions energy: -428.597 where: short stacking energy: -168.223 Base-Backbone interact. energy: -2.893 local terms energy: -208.936250 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -42.235 flat angles C4'-P-C4' energy: -43.572 flat angles P-C4'-P energy: -33.573 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: -131.400 (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: 154 Temperature: 1.250000 Total energy: -759.782975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.782975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.382975 (E_RNA) where: Base-Base interactions energy: -417.094 where: short stacking energy: -163.596 Base-Backbone interact. energy: -2.968 local terms energy: -208.321546 where: bonds (distance) C4'-P energy: -45.869 bonds (distance) P-C4' energy: -39.264 flat angles C4'-P-C4' energy: -42.031 flat angles P-C4'-P energy: -35.033 tors. eta vs tors. theta energy: -46.124 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: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -751.657055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.657055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.857055 (E_RNA) where: Base-Base interactions energy: -411.106 where: short stacking energy: -158.926 Base-Backbone interact. energy: -3.002 local terms energy: -209.749927 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -43.511 flat angles C4'-P-C4' energy: -44.000 flat angles P-C4'-P energy: -35.198 tors. eta vs tors. theta energy: -43.383 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: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -743.374320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.374320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.574320 (E_RNA) where: Base-Base interactions energy: -409.945 where: short stacking energy: -156.154 Base-Backbone interact. energy: -3.069 local terms energy: -202.559613 where: bonds (distance) C4'-P energy: -44.779 bonds (distance) P-C4' energy: -41.077 flat angles C4'-P-C4' energy: -41.123 flat angles P-C4'-P energy: -31.392 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: 1, replica: 9 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -783.110948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.110948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.910948 (E_RNA) where: Base-Base interactions energy: -432.699 where: short stacking energy: -166.100 Base-Backbone interact. energy: -3.076 local terms energy: -214.135803 where: bonds (distance) C4'-P energy: -48.234 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -35.423 tors. eta vs tors. theta energy: -46.413 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -779.459847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.459847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.059847 (E_RNA) where: Base-Base interactions energy: -433.239 where: short stacking energy: -168.026 Base-Backbone interact. energy: -3.572 local terms energy: -211.249133 where: bonds (distance) C4'-P energy: -43.704 bonds (distance) P-C4' energy: -40.751 flat angles C4'-P-C4' energy: -43.020 flat angles P-C4'-P energy: -34.243 tors. eta vs tors. theta energy: -49.532 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: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -774.379154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.379154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.379154 (E_RNA) where: Base-Base interactions energy: -431.005 where: short stacking energy: -161.868 Base-Backbone interact. energy: -3.976 local terms energy: -213.397690 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -41.363 flat angles C4'-P-C4' energy: -43.211 flat angles P-C4'-P energy: -34.367 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -767.636415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.636415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.836415 (E_RNA) where: Base-Base interactions energy: -422.243 where: short stacking energy: -169.764 Base-Backbone interact. energy: -3.977 local terms energy: -213.616515 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -41.654 flat angles P-C4'-P energy: -34.989 tors. eta vs tors. theta energy: -48.708 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: 5, replica: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -764.483937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.483937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.883937 (E_RNA) where: Base-Base interactions energy: -419.284 where: short stacking energy: -156.917 Base-Backbone interact. energy: -3.069 local terms energy: -212.531008 where: bonds (distance) C4'-P energy: -47.343 bonds (distance) P-C4' energy: -41.608 flat angles C4'-P-C4' energy: -45.195 flat angles P-C4'-P energy: -31.169 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: -129.600 (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: 155 Temperature: 1.150000 Total energy: -764.633743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.633743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.233743 (E_RNA) where: Base-Base interactions energy: -427.293 where: short stacking energy: -164.892 Base-Backbone interact. energy: -3.091 local terms energy: -202.849012 where: bonds (distance) C4'-P energy: -48.212 bonds (distance) P-C4' energy: -41.322 flat angles C4'-P-C4' energy: -37.785 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -44.850 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: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -769.416762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.416762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.416762 (E_RNA) where: Base-Base interactions energy: -424.670 where: short stacking energy: -159.286 Base-Backbone interact. energy: -3.051 local terms energy: -215.696135 where: bonds (distance) C4'-P energy: -48.597 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -40.429 flat angles P-C4'-P energy: -34.587 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -762.007556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.007556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.607556 (E_RNA) where: Base-Base interactions energy: -422.444 where: short stacking energy: -158.976 Base-Backbone interact. energy: -2.978 local terms energy: -205.184975 where: bonds (distance) C4'-P energy: -44.159 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -42.474 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -46.577 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: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -746.249583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.249583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.649583 (E_RNA) where: Base-Base interactions energy: -408.479 where: short stacking energy: -162.785 Base-Backbone interact. energy: -3.981 local terms energy: -204.189444 where: bonds (distance) C4'-P energy: -44.536 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -39.188 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -46.316 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: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -754.788073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.788073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.388073 (E_RNA) where: Base-Base interactions energy: -416.422 where: short stacking energy: -154.703 Base-Backbone interact. energy: -2.937 local terms energy: -204.029174 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -44.628 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: -131.400 (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: 156 Temperature: 0.900000 Total energy: -777.611150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.611150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.211150 (E_RNA) where: Base-Base interactions energy: -431.078 where: short stacking energy: -171.236 Base-Backbone interact. energy: -2.242 local terms energy: -212.891294 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -46.110 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -48.865 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: 2, replica: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -782.884095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.884095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.484095 (E_RNA) where: Base-Base interactions energy: -433.535 where: short stacking energy: -167.839 Base-Backbone interact. energy: -3.106 local terms energy: -214.843535 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -45.137 flat angles P-C4'-P energy: -33.282 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: -131.400 (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: 156 Temperature: 1.000000 Total energy: -776.219726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.219726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.219726 (E_RNA) where: Base-Base interactions energy: -434.677 where: short stacking energy: -167.262 Base-Backbone interact. energy: -3.019 local terms energy: -212.523460 where: bonds (distance) C4'-P energy: -44.202 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -45.822 flat angles P-C4'-P energy: -34.042 tors. eta vs tors. theta energy: -45.821 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -764.731327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.731327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.131327 (E_RNA) where: Base-Base interactions energy: -420.284 where: short stacking energy: -162.506 Base-Backbone interact. energy: -3.037 local terms energy: -211.810874 where: bonds (distance) C4'-P energy: -47.480 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -43.587 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -45.195 Dist. restrs. and SS energy: -129.600 (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: 156 Temperature: 1.100000 Total energy: -765.094312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.094312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.694312 (E_RNA) where: Base-Base interactions energy: -422.435 where: short stacking energy: -158.997 Base-Backbone interact. energy: -3.392 local terms energy: -207.867422 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -38.347 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -46.433 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: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -761.721699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.721699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.321699 (E_RNA) where: Base-Base interactions energy: -408.689 where: short stacking energy: -154.825 Base-Backbone interact. energy: -3.355 local terms energy: -218.277663 where: bonds (distance) C4'-P energy: -48.315 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -43.620 flat angles P-C4'-P energy: -33.862 tors. eta vs tors. theta energy: -48.083 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: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -772.752151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.752151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.352151 (E_RNA) where: Base-Base interactions energy: -422.001 where: short stacking energy: -162.814 Base-Backbone interact. energy: -3.572 local terms energy: -215.778795 where: bonds (distance) C4'-P energy: -47.185 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -46.868 flat angles P-C4'-P energy: -31.173 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: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -753.538086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.538086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.738086 (E_RNA) where: Base-Base interactions energy: -404.883 where: short stacking energy: -147.409 Base-Backbone interact. energy: -3.712 local terms energy: -217.143699 where: bonds (distance) C4'-P energy: -47.592 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -43.258 flat angles P-C4'-P energy: -36.818 tors. eta vs tors. theta energy: -44.962 Dist. restrs. and SS energy: -127.800 (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: 156 Temperature: 1.300000 Total energy: -752.372860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.372860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.972860 (E_RNA) where: Base-Base interactions energy: -410.739 where: short stacking energy: -158.200 Base-Backbone interact. energy: -2.951 local terms energy: -207.283131 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -45.284 flat angles P-C4'-P energy: -33.416 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: -131.400 (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: 156 Temperature: 1.350000 Total energy: -745.308712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.308712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.508712 (E_RNA) where: Base-Base interactions energy: -412.154 where: short stacking energy: -152.045 Base-Backbone interact. energy: -3.365 local terms energy: -201.990507 where: bonds (distance) C4'-P energy: -45.461 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -40.831 flat angles P-C4'-P energy: -30.258 tors. eta vs tors. theta energy: -42.515 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: 1, replica: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -780.752195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.752195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.352195 (E_RNA) where: Base-Base interactions energy: -430.332 where: short stacking energy: -165.034 Base-Backbone interact. energy: -3.528 local terms energy: -215.492130 where: bonds (distance) C4'-P energy: -46.586 bonds (distance) P-C4' energy: -44.707 flat angles C4'-P-C4' energy: -43.401 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: -131.400 (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: 157 Temperature: 0.950000 Total energy: -784.165620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.165620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.965620 (E_RNA) where: Base-Base interactions energy: -432.313 where: short stacking energy: -168.273 Base-Backbone interact. energy: -3.401 local terms energy: -215.250823 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -41.948 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -50.739 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: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -769.853221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.853221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.053221 (E_RNA) where: Base-Base interactions energy: -426.132 where: short stacking energy: -166.042 Base-Backbone interact. energy: -3.083 local terms energy: -212.838467 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -44.170 flat angles C4'-P-C4' energy: -45.172 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -48.482 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: 4, replica: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -765.919594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.919594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.519594 (E_RNA) where: Base-Base interactions energy: -422.691 where: short stacking energy: -163.643 Base-Backbone interact. energy: -2.862 local terms energy: -208.966785 where: bonds (distance) C4'-P energy: -43.190 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -42.028 flat angles P-C4'-P energy: -33.427 tors. eta vs tors. theta energy: -47.615 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: 5, replica: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -764.458539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.458539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.458539 (E_RNA) where: Base-Base interactions energy: -422.138 where: short stacking energy: -155.930 Base-Backbone interact. energy: -2.916 local terms energy: -213.404193 where: bonds (distance) C4'-P energy: -47.235 bonds (distance) P-C4' energy: -41.190 flat angles C4'-P-C4' energy: -44.947 flat angles P-C4'-P energy: -33.197 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: 6, replica: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -766.176747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.176747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.976747 (E_RNA) where: Base-Base interactions energy: -427.005 where: short stacking energy: -161.491 Base-Backbone interact. energy: -2.860 local terms energy: -212.111650 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -42.372 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -34.590 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -770.843801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.843801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.443801 (E_RNA) where: Base-Base interactions energy: -425.355 where: short stacking energy: -168.127 Base-Backbone interact. energy: -3.309 local terms energy: -210.779774 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -43.348 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -47.696 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: 8, replica: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -760.074291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.074291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.474291 (E_RNA) where: Base-Base interactions energy: -419.804 where: short stacking energy: -161.762 Base-Backbone interact. energy: -3.045 local terms energy: -207.624819 where: bonds (distance) C4'-P energy: -47.513 bonds (distance) P-C4' energy: -38.554 flat angles C4'-P-C4' energy: -40.187 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: -47.126 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: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -753.924540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.924540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.724540 (E_RNA) where: Base-Base interactions energy: -408.739 where: short stacking energy: -154.693 Base-Backbone interact. energy: -3.053 local terms energy: -208.932580 where: bonds (distance) C4'-P energy: -42.494 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -44.013 flat angles P-C4'-P energy: -35.396 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: 10, replica: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -748.437074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.437074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.437074 (E_RNA) where: Base-Base interactions energy: -417.030 where: short stacking energy: -155.007 Base-Backbone interact. energy: -2.892 local terms energy: -202.515128 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -44.749 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -44.397 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -781.550775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.550775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.150775 (E_RNA) where: Base-Base interactions energy: -430.527 where: short stacking energy: -163.453 Base-Backbone interact. energy: -3.612 local terms energy: -216.011337 where: bonds (distance) C4'-P energy: -47.555 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -43.118 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: -131.400 (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: 158 Temperature: 0.950000 Total energy: -775.673404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.673404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.273404 (E_RNA) where: Base-Base interactions energy: -431.677 where: short stacking energy: -167.423 Base-Backbone interact. energy: -2.932 local terms energy: -209.664968 where: bonds (distance) C4'-P energy: -47.814 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -40.961 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -45.387 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: 3, replica: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -777.574519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.574519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.174519 (E_RNA) where: Base-Base interactions energy: -424.602 where: short stacking energy: -158.931 Base-Backbone interact. energy: -3.952 local terms energy: -217.620493 where: bonds (distance) C4'-P energy: -48.242 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -44.279 flat angles P-C4'-P energy: -34.031 tors. eta vs tors. theta energy: -46.760 Dist. restrs. and SS energy: -131.400 (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: 158 Temperature: 1.050000 Total energy: -776.164402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.164402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.964402 (E_RNA) where: Base-Base interactions energy: -429.310 where: short stacking energy: -167.405 Base-Backbone interact. energy: -2.860 local terms energy: -210.794454 where: bonds (distance) C4'-P energy: -46.329 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -42.733 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -47.081 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: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -771.174844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.174844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.174844 (E_RNA) where: Base-Base interactions energy: -435.181 where: short stacking energy: -162.383 Base-Backbone interact. energy: -3.266 local terms energy: -206.727401 where: bonds (distance) C4'-P energy: -45.774 bonds (distance) P-C4' energy: -44.614 flat angles C4'-P-C4' energy: -39.256 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -45.164 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -762.818870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.818870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.418870 (E_RNA) where: Base-Base interactions energy: -417.175 where: short stacking energy: -162.650 Base-Backbone interact. energy: -2.452 local terms energy: -211.791995 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -43.096 flat angles P-C4'-P energy: -35.044 tors. eta vs tors. theta energy: -47.282 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: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -756.450032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.450032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.650032 (E_RNA) where: Base-Base interactions energy: -419.401 where: short stacking energy: -159.814 Base-Backbone interact. energy: -3.448 local terms energy: -205.800368 where: bonds (distance) C4'-P energy: -45.007 bonds (distance) P-C4' energy: -38.872 flat angles C4'-P-C4' energy: -42.966 flat angles P-C4'-P energy: -31.365 tors. eta vs tors. theta energy: -47.591 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: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -760.097334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.097334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.897334 (E_RNA) where: Base-Base interactions energy: -423.351 where: short stacking energy: -161.937 Base-Backbone interact. energy: -3.141 local terms energy: -200.405639 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -43.741 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -47.693 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: 7 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -745.176937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.176937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.776937 (E_RNA) where: Base-Base interactions energy: -412.352 where: short stacking energy: -156.997 Base-Backbone interact. energy: -3.259 local terms energy: -198.166385 where: bonds (distance) C4'-P energy: -42.852 bonds (distance) P-C4' energy: -44.265 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -43.682 Dist. restrs. and SS energy: -131.400 (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: 158 Temperature: 1.350000 Total energy: -748.214036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.214036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.214036 (E_RNA) where: Base-Base interactions energy: -420.068 where: short stacking energy: -152.984 Base-Backbone interact. energy: -3.103 local terms energy: -199.042863 where: bonds (distance) C4'-P energy: -42.723 bonds (distance) P-C4' energy: -41.233 flat angles C4'-P-C4' energy: -40.676 flat angles P-C4'-P energy: -30.716 tors. eta vs tors. theta energy: -43.695 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -780.729934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.729934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.129934 (E_RNA) where: Base-Base interactions energy: -432.253 where: short stacking energy: -165.216 Base-Backbone interact. energy: -2.844 local terms energy: -216.033092 where: bonds (distance) C4'-P energy: -47.654 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -41.486 flat angles P-C4'-P energy: -35.992 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: -129.600 (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: 159 Temperature: 0.950000 Total energy: -778.482271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.482271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.282271 (E_RNA) where: Base-Base interactions energy: -429.686 where: short stacking energy: -169.808 Base-Backbone interact. energy: -4.016 local terms energy: -211.580871 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -43.238 flat angles P-C4'-P energy: -34.368 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: 3, replica: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -773.203253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.203253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.803253 (E_RNA) where: Base-Base interactions energy: -426.082 where: short stacking energy: -163.263 Base-Backbone interact. energy: -4.745 local terms energy: -210.975732 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -41.724 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: -131.400 (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: 159 Temperature: 1.050000 Total energy: -768.865192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.865192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.465192 (E_RNA) where: Base-Base interactions energy: -418.190 where: short stacking energy: -158.812 Base-Backbone interact. energy: -3.057 local terms energy: -216.218139 where: bonds (distance) C4'-P energy: -47.521 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -42.047 flat angles P-C4'-P energy: -35.497 tors. eta vs tors. theta energy: -45.720 Dist. restrs. and SS energy: -131.400 (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: 159 Temperature: 1.100000 Total energy: -760.171455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.171455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.771455 (E_RNA) where: Base-Base interactions energy: -417.260 where: short stacking energy: -157.088 Base-Backbone interact. energy: -3.099 local terms energy: -208.411926 where: bonds (distance) C4'-P energy: -47.868 bonds (distance) P-C4' energy: -40.337 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -33.590 tors. eta vs tors. theta energy: -45.798 Dist. restrs. and SS energy: -131.400 (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: 159 Temperature: 1.150000 Total energy: -759.869894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.869894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.469894 (E_RNA) where: Base-Base interactions energy: -415.928 where: short stacking energy: -158.009 Base-Backbone interact. energy: -3.407 local terms energy: -209.135562 where: bonds (distance) C4'-P energy: -45.666 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -41.016 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: -131.400 (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: 159 Temperature: 1.200000 Total energy: -763.154857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.154857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.754857 (E_RNA) where: Base-Base interactions energy: -423.075 where: short stacking energy: -166.505 Base-Backbone interact. energy: -3.013 local terms energy: -205.666941 where: bonds (distance) C4'-P energy: -44.846 bonds (distance) P-C4' energy: -37.771 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -35.685 tors. eta vs tors. theta energy: -45.777 Dist. restrs. and SS energy: -131.400 (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: 159 Temperature: 1.250000 Total energy: -747.736265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.736265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.536265 (E_RNA) where: Base-Base interactions energy: -405.500 where: short stacking energy: -148.966 Base-Backbone interact. energy: -3.365 local terms energy: -205.672030 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -44.645 flat angles C4'-P-C4' energy: -46.166 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -41.137 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: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -759.726503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.726503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.926503 (E_RNA) where: Base-Base interactions energy: -419.966 where: short stacking energy: -167.451 Base-Backbone interact. energy: -3.419 local terms energy: -208.542039 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -40.339 flat angles C4'-P-C4' energy: -43.668 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -46.260 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: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -749.267053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.267053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.867053 (E_RNA) where: Base-Base interactions energy: -404.087 where: short stacking energy: -150.863 Base-Backbone interact. energy: -3.118 local terms energy: -210.661776 where: bonds (distance) C4'-P energy: -45.657 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -42.483 flat angles P-C4'-P energy: -34.531 tors. eta vs tors. theta energy: -43.144 Dist. restrs. and SS energy: -131.400 (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: 160 Temperature: 0.900000 Total energy: -782.226989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.226989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.826989 (E_RNA) where: Base-Base interactions energy: -436.931 where: short stacking energy: -172.650 Base-Backbone interact. energy: -2.910 local terms energy: -210.985778 where: bonds (distance) C4'-P energy: -45.070 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -39.648 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -47.007 Dist. restrs. and SS energy: -131.400 (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: 160 Temperature: 0.950000 Total energy: -784.104821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.104821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.904821 (E_RNA) where: Base-Base interactions energy: -435.074 where: short stacking energy: -166.175 Base-Backbone interact. energy: -3.023 local terms energy: -212.807164 where: bonds (distance) C4'-P energy: -44.234 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -46.185 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -50.575 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: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -773.686044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.686044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.686044 (E_RNA) where: Base-Base interactions energy: -428.299 where: short stacking energy: -164.874 Base-Backbone interact. energy: -3.367 local terms energy: -216.020325 where: bonds (distance) C4'-P energy: -47.976 bonds (distance) P-C4' energy: -40.854 flat angles C4'-P-C4' energy: -42.774 flat angles P-C4'-P energy: -34.972 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -773.885766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.885766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.285766 (E_RNA) where: Base-Base interactions energy: -428.979 where: short stacking energy: -163.365 Base-Backbone interact. energy: -4.760 local terms energy: -210.547211 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -42.129 flat angles P-C4'-P energy: -34.752 tors. eta vs tors. theta energy: -45.820 Dist. restrs. and SS energy: -129.600 (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: 160 Temperature: 1.100000 Total energy: -769.628493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.628493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.228493 (E_RNA) where: Base-Base interactions energy: -426.896 where: short stacking energy: -164.300 Base-Backbone interact. energy: -4.283 local terms energy: -207.048960 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -39.055 flat angles C4'-P-C4' energy: -42.910 flat angles P-C4'-P energy: -30.751 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: 6, replica: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -774.768769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.768769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.368769 (E_RNA) where: Base-Base interactions energy: -428.450 where: short stacking energy: -162.211 Base-Backbone interact. energy: -3.018 local terms energy: -211.900873 where: bonds (distance) C4'-P energy: -46.843 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -43.726 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -45.506 Dist. restrs. and SS energy: -131.400 (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: 160 Temperature: 1.200000 Total energy: -754.354011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.354011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.554011 (E_RNA) where: Base-Base interactions energy: -418.364 where: short stacking energy: -165.948 Base-Backbone interact. energy: -3.007 local terms energy: -205.182948 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -37.879 flat angles P-C4'-P energy: -34.613 tors. eta vs tors. theta energy: -45.328 Dist. restrs. and SS energy: -127.800 (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: 160 Temperature: 1.250000 Total energy: -745.539138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.539138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.539138 (E_RNA) where: Base-Base interactions energy: -401.842 where: short stacking energy: -153.018 Base-Backbone interact. energy: -3.983 local terms energy: -213.713844 where: bonds (distance) C4'-P energy: -48.026 bonds (distance) P-C4' energy: -45.448 flat angles C4'-P-C4' energy: -43.309 flat angles P-C4'-P energy: -30.998 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: 9, replica: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -759.899725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.899725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.499725 (E_RNA) where: Base-Base interactions energy: -415.118 where: short stacking energy: -158.830 Base-Backbone interact. energy: -2.467 local terms energy: -210.914473 where: bonds (distance) C4'-P energy: -43.545 bonds (distance) P-C4' energy: -42.700 flat angles C4'-P-C4' energy: -43.030 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -47.587 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: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -757.390495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.390495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.590495 (E_RNA) where: Base-Base interactions energy: -417.593 where: short stacking energy: -157.936 Base-Backbone interact. energy: -3.864 local terms energy: -208.133961 where: bonds (distance) C4'-P energy: -45.091 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -36.892 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -47.641 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: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -788.143313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.143313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.743313 (E_RNA) where: Base-Base interactions energy: -444.248 where: short stacking energy: -175.173 Base-Backbone interact. energy: -2.364 local terms energy: -210.131860 where: bonds (distance) C4'-P energy: -45.752 bonds (distance) P-C4' energy: -43.874 flat angles C4'-P-C4' energy: -41.517 flat angles P-C4'-P energy: -32.535 tors. eta vs tors. theta energy: -46.454 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: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -786.378799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.378799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.978799 (E_RNA) where: Base-Base interactions energy: -439.355 where: short stacking energy: -171.945 Base-Backbone interact. energy: -3.493 local terms energy: -212.130074 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -32.873 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: -131.400 (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: 161 Temperature: 1.000000 Total energy: -776.993516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.993516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.793516 (E_RNA) where: Base-Base interactions energy: -427.206 where: short stacking energy: -158.727 Base-Backbone interact. energy: -3.127 local terms energy: -213.460849 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -42.172 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -48.234 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: 4, replica: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -774.134116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.134116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.734116 (E_RNA) where: Base-Base interactions energy: -428.088 where: short stacking energy: -172.420 Base-Backbone interact. energy: -3.941 local terms energy: -210.704850 where: bonds (distance) C4'-P energy: -43.327 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: -131.400 (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: -772.037664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.037664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.037664 (E_RNA) where: Base-Base interactions energy: -431.215 where: short stacking energy: -167.931 Base-Backbone interact. energy: -3.161 local terms energy: -211.661453 where: bonds (distance) C4'-P energy: -45.935 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -43.393 flat angles P-C4'-P energy: -35.272 tors. eta vs tors. theta energy: -44.721 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -757.274318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.274318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.874318 (E_RNA) where: Base-Base interactions energy: -422.395 where: short stacking energy: -158.709 Base-Backbone interact. energy: -2.959 local terms energy: -200.520427 where: bonds (distance) C4'-P energy: -39.913 bonds (distance) P-C4' energy: -39.310 flat angles C4'-P-C4' energy: -45.342 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -43.437 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: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -752.184372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.184372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.384372 (E_RNA) where: Base-Base interactions energy: -411.726 where: short stacking energy: -152.007 Base-Backbone interact. energy: -3.384 local terms energy: -209.274374 where: bonds (distance) C4'-P energy: -40.197 bonds (distance) P-C4' energy: -44.422 flat angles C4'-P-C4' energy: -42.911 flat angles P-C4'-P energy: -34.194 tors. eta vs tors. theta energy: -47.550 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: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -754.738701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.738701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.338701 (E_RNA) where: Base-Base interactions energy: -416.608 where: short stacking energy: -151.342 Base-Backbone interact. energy: -3.003 local terms energy: -203.728128 where: bonds (distance) C4'-P energy: -45.778 bonds (distance) P-C4' energy: -35.193 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -45.390 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: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -752.395625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.395625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.595625 (E_RNA) where: Base-Base interactions energy: -409.727 where: short stacking energy: -158.895 Base-Backbone interact. energy: -2.991 local terms energy: -211.877541 where: bonds (distance) C4'-P energy: -46.224 bonds (distance) P-C4' energy: -41.961 flat angles C4'-P-C4' energy: -42.274 flat angles P-C4'-P energy: -33.897 tors. eta vs tors. theta energy: -47.521 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: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -752.495668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.495668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.095668 (E_RNA) where: Base-Base interactions energy: -415.158 where: short stacking energy: -152.066 Base-Backbone interact. energy: -3.166 local terms energy: -202.771934 where: bonds (distance) C4'-P energy: -46.742 bonds (distance) P-C4' energy: -44.203 flat angles C4'-P-C4' energy: -39.535 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -43.277 Dist. restrs. and SS energy: -131.400 (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: 162 Temperature: 0.900000 Total energy: -786.717167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.717167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.317167 (E_RNA) where: Base-Base interactions energy: -443.375 where: short stacking energy: -171.010 Base-Backbone interact. energy: -3.255 local terms energy: -208.687197 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -43.606 flat angles C4'-P-C4' energy: -41.969 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: -131.400 (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: 162 Temperature: 0.950000 Total energy: -780.185679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.185679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.985679 (E_RNA) where: Base-Base interactions energy: -428.481 where: short stacking energy: -164.503 Base-Backbone interact. energy: -3.082 local terms energy: -215.422492 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -42.756 flat angles C4'-P-C4' energy: -45.500 flat angles P-C4'-P energy: -35.181 tors. eta vs tors. theta energy: -46.282 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: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -774.170496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.170496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.370496 (E_RNA) where: Base-Base interactions energy: -427.896 where: short stacking energy: -171.524 Base-Backbone interact. energy: -3.039 local terms energy: -215.435612 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -41.575 flat angles P-C4'-P energy: -35.160 tors. eta vs tors. theta energy: -49.883 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: 4, replica: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -772.959012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.959012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.359012 (E_RNA) where: Base-Base interactions energy: -428.113 where: short stacking energy: -164.402 Base-Backbone interact. energy: -3.055 local terms energy: -212.191222 where: bonds (distance) C4'-P energy: -46.677 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -43.131 flat angles P-C4'-P energy: -32.604 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: -129.600 (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: 162 Temperature: 1.100000 Total energy: -768.423782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.423782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.423782 (E_RNA) where: Base-Base interactions energy: -430.317 where: short stacking energy: -161.318 Base-Backbone interact. energy: -4.080 local terms energy: -208.026534 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -41.278 flat angles P-C4'-P energy: -35.101 tors. eta vs tors. theta energy: -44.387 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -765.943011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.943011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.543011 (E_RNA) where: Base-Base interactions energy: -421.959 where: short stacking energy: -153.038 Base-Backbone interact. energy: -3.049 local terms energy: -209.535256 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -41.937 flat angles C4'-P-C4' energy: -40.618 flat angles P-C4'-P energy: -35.822 tors. eta vs tors. theta energy: -46.034 Dist. restrs. and SS energy: -131.400 (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: 162 Temperature: 1.200000 Total energy: -754.722774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.722774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.322774 (E_RNA) where: Base-Base interactions energy: -413.745 where: short stacking energy: -157.130 Base-Backbone interact. energy: -2.642 local terms energy: -206.935831 where: bonds (distance) C4'-P energy: -45.125 bonds (distance) P-C4' energy: -41.766 flat angles C4'-P-C4' energy: -45.111 flat angles P-C4'-P energy: -33.371 tors. eta vs tors. theta energy: -41.563 Dist. restrs. and SS energy: -131.400 (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: 162 Temperature: 1.250000 Total energy: -769.081751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.081751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.281751 (E_RNA) where: Base-Base interactions energy: -423.268 where: short stacking energy: -167.487 Base-Backbone interact. energy: -3.054 local terms energy: -214.959739 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -34.093 tors. eta vs tors. theta energy: -51.095 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: 9, replica: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -751.440744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.440744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.840744 (E_RNA) where: Base-Base interactions energy: -408.819 where: short stacking energy: -154.653 Base-Backbone interact. energy: -2.829 local terms energy: -210.192980 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -42.594 flat angles C4'-P-C4' energy: -43.636 flat angles P-C4'-P energy: -33.394 tors. eta vs tors. theta energy: -46.787 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: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -738.359173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.359173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.359173 (E_RNA) where: Base-Base interactions energy: -414.236 where: short stacking energy: -153.868 Base-Backbone interact. energy: -3.329 local terms energy: -194.794483 where: bonds (distance) C4'-P energy: -40.445 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -38.435 flat angles P-C4'-P energy: -31.116 tors. eta vs tors. theta energy: -44.056 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -793.627333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.627333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.227333 (E_RNA) where: Base-Base interactions energy: -442.093 where: short stacking energy: -173.235 Base-Backbone interact. energy: -6.201 local terms energy: -213.933123 where: bonds (distance) C4'-P energy: -42.547 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -42.276 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: -131.400 (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: 163 Temperature: 0.950000 Total energy: -779.373538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.373538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.573538 (E_RNA) where: Base-Base interactions energy: -434.141 where: short stacking energy: -163.340 Base-Backbone interact. energy: -3.522 local terms energy: -213.910641 where: bonds (distance) C4'-P energy: -45.205 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -43.546 flat angles P-C4'-P energy: -33.812 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: -127.800 (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: 163 Temperature: 1.000000 Total energy: -782.097284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.097284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.697284 (E_RNA) where: Base-Base interactions energy: -436.110 where: short stacking energy: -170.252 Base-Backbone interact. energy: -1.906 local terms energy: -212.681689 where: bonds (distance) C4'-P energy: -45.961 bonds (distance) P-C4' energy: -41.410 flat angles C4'-P-C4' energy: -41.693 flat angles P-C4'-P energy: -34.989 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: -131.400 (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: 163 Temperature: 1.050000 Total energy: -773.411867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.411867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.611867 (E_RNA) where: Base-Base interactions energy: -433.419 where: short stacking energy: -166.196 Base-Backbone interact. energy: -4.210 local terms energy: -207.982223 where: bonds (distance) C4'-P energy: -47.662 bonds (distance) P-C4' energy: -40.773 flat angles C4'-P-C4' energy: -43.774 flat angles P-C4'-P energy: -34.116 tors. eta vs tors. theta energy: -41.657 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: 5, replica: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -769.933663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.933663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.733663 (E_RNA) where: Base-Base interactions energy: -430.457 where: short stacking energy: -163.449 Base-Backbone interact. energy: -2.229 local terms energy: -204.047117 where: bonds (distance) C4'-P energy: -41.204 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -43.792 flat angles P-C4'-P energy: -30.271 tors. eta vs tors. theta energy: -45.496 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: 6, replica: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -764.640254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.640254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.040254 (E_RNA) where: Base-Base interactions energy: -423.751 where: short stacking energy: -161.296 Base-Backbone interact. energy: -2.995 local terms energy: -208.294259 where: bonds (distance) C4'-P energy: -44.026 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -42.406 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: -129.600 (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: 163 Temperature: 1.200000 Total energy: -755.932004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.932004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.532004 (E_RNA) where: Base-Base interactions energy: -414.897 where: short stacking energy: -162.341 Base-Backbone interact. energy: -4.234 local terms energy: -205.400489 where: bonds (distance) C4'-P energy: -45.778 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -46.154 Dist. restrs. and SS energy: -131.400 (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: 163 Temperature: 1.250000 Total energy: -760.890731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.890731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.090731 (E_RNA) where: Base-Base interactions energy: -415.923 where: short stacking energy: -158.337 Base-Backbone interact. energy: -2.896 local terms energy: -214.271795 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -44.973 flat angles C4'-P-C4' energy: -44.837 flat angles P-C4'-P energy: -33.097 tors. eta vs tors. theta energy: -46.792 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: 9, replica: 3 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -747.652396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.652396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.852396 (E_RNA) where: Base-Base interactions energy: -408.996 where: short stacking energy: -160.257 Base-Backbone interact. energy: -2.922 local terms energy: -207.935185 where: bonds (distance) C4'-P energy: -47.323 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -46.762 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: 10, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -744.025458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.025458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.625458 (E_RNA) where: Base-Base interactions energy: -411.393 where: short stacking energy: -154.381 Base-Backbone interact. energy: -1.566 local terms energy: -199.666024 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -40.347 flat angles P-C4'-P energy: -30.727 tors. eta vs tors. theta energy: -41.763 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: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -793.597168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.597168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.397168 (E_RNA) where: Base-Base interactions energy: -437.363 where: short stacking energy: -169.474 Base-Backbone interact. energy: -3.165 local terms energy: -219.869348 where: bonds (distance) C4'-P energy: -48.366 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -44.924 flat angles P-C4'-P energy: -32.382 tors. eta vs tors. theta energy: -48.295 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: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -773.507623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.507623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.907623 (E_RNA) where: Base-Base interactions energy: -428.547 where: short stacking energy: -164.221 Base-Backbone interact. energy: -3.140 local terms energy: -212.219788 where: bonds (distance) C4'-P energy: -43.324 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -45.773 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -49.193 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: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -783.806828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.806828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.406828 (E_RNA) where: Base-Base interactions energy: -433.496 where: short stacking energy: -165.788 Base-Backbone interact. energy: -2.963 local terms energy: -215.948056 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -45.054 flat angles P-C4'-P energy: -34.193 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: -131.400 (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: 164 Temperature: 1.050000 Total energy: -775.721982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.721982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.321982 (E_RNA) where: Base-Base interactions energy: -430.314 where: short stacking energy: -167.971 Base-Backbone interact. energy: -0.749 local terms energy: -213.258925 where: bonds (distance) C4'-P energy: -47.091 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -40.767 flat angles P-C4'-P energy: -33.459 tors. eta vs tors. theta energy: -46.958 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: 5, replica: 10 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -768.605083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.605083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.405083 (E_RNA) where: Base-Base interactions energy: -416.245 where: short stacking energy: -162.110 Base-Backbone interact. energy: -3.069 local terms energy: -216.091304 where: bonds (distance) C4'-P energy: -46.259 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -46.850 flat angles P-C4'-P energy: -34.886 tors. eta vs tors. theta energy: -44.199 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -771.596633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.596633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.596633 (E_RNA) where: Base-Base interactions energy: -433.452 where: short stacking energy: -164.145 Base-Backbone interact. energy: -3.580 local terms energy: -208.564743 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -41.426 flat angles P-C4'-P energy: -33.303 tors. eta vs tors. theta energy: -44.711 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -756.026777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.026777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.626777 (E_RNA) where: Base-Base interactions energy: -406.821 where: short stacking energy: -155.094 Base-Backbone interact. energy: -2.369 local terms energy: -215.436741 where: bonds (distance) C4'-P energy: -46.884 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -43.476 flat angles P-C4'-P energy: -33.361 tors. eta vs tors. theta energy: -46.485 Dist. restrs. and SS energy: -131.400 (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: 164 Temperature: 1.250000 Total energy: -754.387409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.387409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.587409 (E_RNA) where: Base-Base interactions energy: -417.719 where: short stacking energy: -157.286 Base-Backbone interact. energy: -3.043 local terms energy: -205.825704 where: bonds (distance) C4'-P energy: -40.146 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -42.195 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: -127.800 (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: 164 Temperature: 1.300000 Total energy: -748.971242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.971242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.571242 (E_RNA) where: Base-Base interactions energy: -408.561 where: short stacking energy: -153.299 Base-Backbone interact. energy: -3.140 local terms energy: -205.870210 where: bonds (distance) C4'-P energy: -46.102 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -38.929 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: -45.895 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: 10, replica: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -742.395133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.395133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.995133 (E_RNA) where: Base-Base interactions energy: -407.469 where: short stacking energy: -156.654 Base-Backbone interact. energy: -2.983 local terms energy: -200.543105 where: bonds (distance) C4'-P energy: -43.352 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -43.679 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -44.334 Dist. restrs. and SS energy: -131.400 (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: 165 Temperature: 0.900000 Total energy: -790.571423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.571423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.171423 (E_RNA) where: Base-Base interactions energy: -444.761 where: short stacking energy: -169.159 Base-Backbone interact. energy: -2.721 local terms energy: -211.690246 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -40.851 flat angles P-C4'-P energy: -36.727 tors. eta vs tors. theta energy: -46.247 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: 2, replica: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -787.782888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.782888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.582888 (E_RNA) where: Base-Base interactions energy: -433.532 where: short stacking energy: -168.892 Base-Backbone interact. energy: -2.932 local terms energy: -218.118190 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -44.900 flat angles P-C4'-P energy: -33.508 tors. eta vs tors. theta energy: -49.316 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: 3, replica: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -772.306440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.306440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.306440 (E_RNA) where: Base-Base interactions energy: -430.296 where: short stacking energy: -161.082 Base-Backbone interact. energy: -4.644 local terms energy: -211.365757 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -43.297 flat angles C4'-P-C4' energy: -43.023 flat angles P-C4'-P energy: -34.938 tors. eta vs tors. theta energy: -43.883 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -769.730341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.730341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.130341 (E_RNA) where: Base-Base interactions energy: -421.146 where: short stacking energy: -167.767 Base-Backbone interact. energy: -3.112 local terms energy: -215.872784 where: bonds (distance) C4'-P energy: -46.597 bonds (distance) P-C4' energy: -42.770 flat angles C4'-P-C4' energy: -44.779 flat angles P-C4'-P energy: -33.315 tors. eta vs tors. theta energy: -48.411 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: 5, replica: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -761.924488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.924488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.324488 (E_RNA) where: Base-Base interactions energy: -421.306 where: short stacking energy: -160.938 Base-Backbone interact. energy: -3.067 local terms energy: -207.950864 where: bonds (distance) C4'-P energy: -46.398 bonds (distance) P-C4' energy: -40.947 flat angles C4'-P-C4' energy: -40.623 flat angles P-C4'-P energy: -32.173 tors. eta vs tors. theta energy: -47.810 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: 6, replica: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -765.858888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.858888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.258888 (E_RNA) where: Base-Base interactions energy: -422.425 where: short stacking energy: -170.582 Base-Backbone interact. energy: -3.007 local terms energy: -210.826987 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -43.620 flat angles P-C4'-P energy: -31.073 tors. eta vs tors. theta energy: -47.106 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: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -748.126570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.126570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.926570 (E_RNA) where: Base-Base interactions energy: -409.679 where: short stacking energy: -161.552 Base-Backbone interact. energy: -2.907 local terms energy: -202.339803 where: bonds (distance) C4'-P energy: -45.323 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -37.198 flat angles P-C4'-P energy: -34.254 tors. eta vs tors. theta energy: -42.646 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: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -758.226809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.226809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.026809 (E_RNA) where: Base-Base interactions energy: -423.561 where: short stacking energy: -164.415 Base-Backbone interact. energy: -3.142 local terms energy: -198.323480 where: bonds (distance) C4'-P energy: -41.723 bonds (distance) P-C4' energy: -38.579 flat angles C4'-P-C4' energy: -38.944 flat angles P-C4'-P energy: -33.787 tors. eta vs tors. theta energy: -45.291 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: 9, replica: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -763.246333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.246333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.446333 (E_RNA) where: Base-Base interactions energy: -419.361 where: short stacking energy: -155.633 Base-Backbone interact. energy: -2.977 local terms energy: -213.108314 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -44.662 flat angles P-C4'-P energy: -32.625 tors. eta vs tors. theta energy: -48.024 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: 10, replica: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -736.977321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.977321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.977321 (E_RNA) where: Base-Base interactions energy: -409.129 where: short stacking energy: -153.116 Base-Backbone interact. energy: -2.983 local terms energy: -198.864887 where: bonds (distance) C4'-P energy: -35.233 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -45.815 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -45.316 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -789.179267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.179267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.979267 (E_RNA) where: Base-Base interactions energy: -438.503 where: short stacking energy: -169.215 Base-Backbone interact. energy: -2.967 local terms energy: -214.510086 where: bonds (distance) C4'-P energy: -44.270 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -46.382 flat angles P-C4'-P energy: -33.502 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: 2, replica: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -784.778540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.778540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.378540 (E_RNA) where: Base-Base interactions energy: -437.497 where: short stacking energy: -169.600 Base-Backbone interact. energy: -3.189 local terms energy: -212.692305 where: bonds (distance) C4'-P energy: -44.366 bonds (distance) P-C4' energy: -42.183 flat angles C4'-P-C4' energy: -43.819 flat angles P-C4'-P energy: -33.304 tors. eta vs tors. theta energy: -49.021 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: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -770.666567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.666567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.466567 (E_RNA) where: Base-Base interactions energy: -423.071 where: short stacking energy: -164.367 Base-Backbone interact. energy: -2.070 local terms energy: -212.324760 where: bonds (distance) C4'-P energy: -47.199 bonds (distance) P-C4' energy: -41.080 flat angles C4'-P-C4' energy: -42.404 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -47.544 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: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -777.425602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.425602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.625602 (E_RNA) where: Base-Base interactions energy: -432.027 where: short stacking energy: -166.634 Base-Backbone interact. energy: -2.979 local terms energy: -214.618893 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -34.487 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: -127.800 (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: 166 Temperature: 1.100000 Total energy: -754.599974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.599974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.999974 (E_RNA) where: Base-Base interactions energy: -417.664 where: short stacking energy: -162.559 Base-Backbone interact. energy: -2.998 local terms energy: -204.336991 where: bonds (distance) C4'-P energy: -45.485 bonds (distance) P-C4' energy: -43.337 flat angles C4'-P-C4' energy: -37.717 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -45.734 Dist. restrs. and SS energy: -129.600 (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: 166 Temperature: 1.150000 Total energy: -760.087892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.087892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.287892 (E_RNA) where: Base-Base interactions energy: -416.224 where: short stacking energy: -156.924 Base-Backbone interact. energy: -3.257 local terms energy: -212.807014 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -42.903 flat angles P-C4'-P energy: -32.837 tors. eta vs tors. theta energy: -46.316 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: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -752.858250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.858250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.658250 (E_RNA) where: Base-Base interactions energy: -405.196 where: short stacking energy: -156.681 Base-Backbone interact. energy: -2.918 local terms energy: -211.543839 where: bonds (distance) C4'-P energy: -46.279 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -43.377 flat angles P-C4'-P energy: -34.335 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: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -745.736693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.736693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.536693 (E_RNA) where: Base-Base interactions energy: -403.104 where: short stacking energy: -160.691 Base-Backbone interact. energy: -2.864 local terms energy: -206.568487 where: bonds (distance) C4'-P energy: -43.998 bonds (distance) P-C4' energy: -42.465 flat angles C4'-P-C4' energy: -43.293 flat angles P-C4'-P energy: -31.684 tors. eta vs tors. theta energy: -45.129 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: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -747.418480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.418480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.618480 (E_RNA) where: Base-Base interactions energy: -412.220 where: short stacking energy: -162.893 Base-Backbone interact. energy: -3.445 local terms energy: -203.953686 where: bonds (distance) C4'-P energy: -39.974 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -41.611 flat angles P-C4'-P energy: -31.819 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: 10, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -753.152542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.152542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.752542 (E_RNA) where: Base-Base interactions energy: -415.432 where: short stacking energy: -157.214 Base-Backbone interact. energy: -2.967 local terms energy: -203.353327 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -41.171 flat angles C4'-P-C4' energy: -43.065 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -45.987 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: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -792.641647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.641647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.241647 (E_RNA) where: Base-Base interactions energy: -441.552 where: short stacking energy: -169.263 Base-Backbone interact. energy: -3.640 local terms energy: -216.049940 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -41.741 flat angles P-C4'-P energy: -34.871 tors. eta vs tors. theta energy: -50.274 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: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -781.747530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.747530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.347530 (E_RNA) where: Base-Base interactions energy: -435.458 where: short stacking energy: -169.119 Base-Backbone interact. energy: -2.984 local terms energy: -211.906269 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -43.120 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: -48.561 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: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -773.024990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.024990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.624990 (E_RNA) where: Base-Base interactions energy: -420.862 where: short stacking energy: -162.411 Base-Backbone interact. energy: -2.935 local terms energy: -217.828555 where: bonds (distance) C4'-P energy: -45.947 bonds (distance) P-C4' energy: -44.860 flat angles C4'-P-C4' energy: -43.666 flat angles P-C4'-P energy: -33.486 tors. eta vs tors. theta energy: -49.869 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: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -779.255205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.255205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.855205 (E_RNA) where: Base-Base interactions energy: -434.273 where: short stacking energy: -166.707 Base-Backbone interact. energy: -2.934 local terms energy: -210.647797 where: bonds (distance) C4'-P energy: -45.016 bonds (distance) P-C4' energy: -39.382 flat angles C4'-P-C4' energy: -43.922 flat angles P-C4'-P energy: -35.253 tors. eta vs tors. theta energy: -47.075 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: 5, replica: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -772.203641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.203641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.803641 (E_RNA) where: Base-Base interactions energy: -432.968 where: short stacking energy: -165.465 Base-Backbone interact. energy: -3.018 local terms energy: -204.817977 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -41.661 flat angles C4'-P-C4' energy: -42.281 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -44.510 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: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -757.661570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.661570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.461570 (E_RNA) where: Base-Base interactions energy: -417.804 where: short stacking energy: -165.738 Base-Backbone interact. energy: -2.978 local terms energy: -203.679516 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -38.600 flat angles C4'-P-C4' energy: -41.668 flat angles P-C4'-P energy: -33.745 tors. eta vs tors. theta energy: -45.490 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: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -749.052069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.052069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.452069 (E_RNA) where: Base-Base interactions energy: -406.137 where: short stacking energy: -160.005 Base-Backbone interact. energy: -2.968 local terms energy: -210.347808 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -40.867 flat angles P-C4'-P energy: -33.173 tors. eta vs tors. theta energy: -46.847 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: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -753.564772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.564772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.364772 (E_RNA) where: Base-Base interactions energy: -410.132 where: short stacking energy: -158.365 Base-Backbone interact. energy: -3.064 local terms energy: -207.168804 where: bonds (distance) C4'-P energy: -47.824 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -42.163 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -45.250 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: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -752.983229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.983229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.583229 (E_RNA) where: Base-Base interactions energy: -410.841 where: short stacking energy: -163.701 Base-Backbone interact. energy: -3.933 local terms energy: -206.808495 where: bonds (distance) C4'-P energy: -46.395 bonds (distance) P-C4' energy: -40.746 flat angles C4'-P-C4' energy: -41.340 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: -46.661 Dist. restrs. and SS energy: -131.400 (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: 167 Temperature: 1.350000 Total energy: -749.104836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.104836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.704836 (E_RNA) where: Base-Base interactions energy: -407.405 where: short stacking energy: -162.165 Base-Backbone interact. energy: -2.981 local terms energy: -207.319337 where: bonds (distance) C4'-P energy: -45.230 bonds (distance) P-C4' energy: -42.993 flat angles C4'-P-C4' energy: -41.871 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -45.910 Dist. restrs. and SS energy: -131.400 (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: 168 Temperature: 0.900000 Total energy: -774.163063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.163063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.763063 (E_RNA) where: Base-Base interactions energy: -427.593 where: short stacking energy: -164.572 Base-Backbone interact. energy: -3.051 local terms energy: -212.119017 where: bonds (distance) C4'-P energy: -43.841 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -45.268 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -48.940 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: 168 Temperature: 0.950000 Total energy: -791.886959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.886959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.486959 (E_RNA) where: Base-Base interactions energy: -443.614 where: short stacking energy: -171.462 Base-Backbone interact. energy: -4.347 local terms energy: -212.525252 where: bonds (distance) C4'-P energy: -42.901 bonds (distance) P-C4' energy: -43.613 flat angles C4'-P-C4' energy: -43.648 flat angles P-C4'-P energy: -32.932 tors. eta vs tors. theta energy: -49.432 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: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -778.161202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.161202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.961202 (E_RNA) where: Base-Base interactions energy: -430.826 where: short stacking energy: -163.830 Base-Backbone interact. energy: -3.003 local terms energy: -211.131645 where: bonds (distance) C4'-P energy: -44.376 bonds (distance) P-C4' energy: -45.412 flat angles C4'-P-C4' energy: -43.661 flat angles P-C4'-P energy: -30.382 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: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -774.456411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.456411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.456411 (E_RNA) where: Base-Base interactions energy: -432.655 where: short stacking energy: -170.493 Base-Backbone interact. energy: -2.395 local terms energy: -213.406183 where: bonds (distance) C4'-P energy: -45.353 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -45.452 flat angles P-C4'-P energy: -31.898 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -763.202668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.202668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.602668 (E_RNA) where: Base-Base interactions energy: -419.865 where: short stacking energy: -166.302 Base-Backbone interact. energy: -3.379 local terms energy: -210.358553 where: bonds (distance) C4'-P energy: -48.403 bonds (distance) P-C4' energy: -42.756 flat angles C4'-P-C4' energy: -40.707 flat angles P-C4'-P energy: -32.598 tors. eta vs tors. theta energy: -45.894 Dist. restrs. and SS energy: -129.600 (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: 168 Temperature: 1.150000 Total energy: -766.723217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.723217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.323217 (E_RNA) where: Base-Base interactions energy: -416.565 where: short stacking energy: -156.603 Base-Backbone interact. energy: -2.925 local terms energy: -215.833655 where: bonds (distance) C4'-P energy: -48.527 bonds (distance) P-C4' energy: -42.087 flat angles C4'-P-C4' energy: -43.744 flat angles P-C4'-P energy: -34.488 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: -131.400 (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: 168 Temperature: 1.200000 Total energy: -750.339400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.339400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.339400 (E_RNA) where: Base-Base interactions energy: -420.005 where: short stacking energy: -163.212 Base-Backbone interact. energy: -3.708 local terms energy: -200.626172 where: bonds (distance) C4'-P energy: -43.724 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -44.002 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -37.670 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -753.652367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.652367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.452367 (E_RNA) where: Base-Base interactions energy: -410.597 where: short stacking energy: -146.575 Base-Backbone interact. energy: -3.017 local terms energy: -206.838437 where: bonds (distance) C4'-P energy: -47.352 bonds (distance) P-C4' energy: -40.401 flat angles C4'-P-C4' energy: -43.074 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -45.316 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: 9, replica: 7 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -758.009003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.009003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.809003 (E_RNA) where: Base-Base interactions energy: -416.126 where: short stacking energy: -158.128 Base-Backbone interact. energy: -3.535 local terms energy: -205.147195 where: bonds (distance) C4'-P energy: -43.282 bonds (distance) P-C4' energy: -40.906 flat angles C4'-P-C4' energy: -44.553 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -45.519 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: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -743.734295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.734295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.334295 (E_RNA) where: Base-Base interactions energy: -406.250 where: short stacking energy: -155.604 Base-Backbone interact. energy: -3.067 local terms energy: -203.017034 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -39.770 flat angles P-C4'-P energy: -32.011 tors. eta vs tors. theta energy: -47.213 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: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -779.734008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.734008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.334008 (E_RNA) where: Base-Base interactions energy: -431.925 where: short stacking energy: -172.125 Base-Backbone interact. energy: -2.960 local terms energy: -213.448956 where: bonds (distance) C4'-P energy: -48.490 bonds (distance) P-C4' energy: -41.741 flat angles C4'-P-C4' energy: -40.631 flat angles P-C4'-P energy: -34.764 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: -131.400 (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: 169 Temperature: 0.950000 Total energy: -782.082580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.082580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.682580 (E_RNA) where: Base-Base interactions energy: -435.565 where: short stacking energy: -167.626 Base-Backbone interact. energy: -3.309 local terms energy: -211.808358 where: bonds (distance) C4'-P energy: -47.832 bonds (distance) P-C4' energy: -41.862 flat angles C4'-P-C4' energy: -42.648 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -46.937 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: 3, replica: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -781.809817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.809817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.609817 (E_RNA) where: Base-Base interactions energy: -437.714 where: short stacking energy: -166.067 Base-Backbone interact. energy: -3.017 local terms energy: -207.878859 where: bonds (distance) C4'-P energy: -45.212 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -39.792 flat angles P-C4'-P energy: -32.652 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: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -766.607183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.607183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.607183 (E_RNA) where: Base-Base interactions energy: -425.514 where: short stacking energy: -163.794 Base-Backbone interact. energy: -2.645 local terms energy: -212.448583 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -44.568 flat angles P-C4'-P energy: -34.083 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -762.898282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.898282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.298282 (E_RNA) where: Base-Base interactions energy: -422.190 where: short stacking energy: -157.553 Base-Backbone interact. energy: -2.446 local terms energy: -208.662835 where: bonds (distance) C4'-P energy: -45.055 bonds (distance) P-C4' energy: -43.387 flat angles C4'-P-C4' energy: -43.836 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -45.130 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: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -769.791013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.791013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.391013 (E_RNA) where: Base-Base interactions energy: -433.331 where: short stacking energy: -164.484 Base-Backbone interact. energy: -3.281 local terms energy: -201.779468 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -33.114 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: 7, replica: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -760.646640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.646640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.846640 (E_RNA) where: Base-Base interactions energy: -424.062 where: short stacking energy: -157.951 Base-Backbone interact. energy: -2.966 local terms energy: -205.818728 where: bonds (distance) C4'-P energy: -47.087 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -41.998 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -44.728 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: 8, replica: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -763.347949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.347949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.347949 (E_RNA) where: Base-Base interactions energy: -425.566 where: short stacking energy: -162.266 Base-Backbone interact. energy: -3.038 local terms energy: -208.744263 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -41.496 flat angles C4'-P-C4' energy: -40.958 flat angles P-C4'-P energy: -34.281 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -756.484976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.484976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.484976 (E_RNA) where: Base-Base interactions energy: -422.022 where: short stacking energy: -155.770 Base-Backbone interact. energy: -3.035 local terms energy: -205.428335 where: bonds (distance) C4'-P energy: -45.969 bonds (distance) P-C4' energy: -41.430 flat angles C4'-P-C4' energy: -43.695 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -43.583 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -756.178287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.178287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.978287 (E_RNA) where: Base-Base interactions energy: -416.946 where: short stacking energy: -164.965 Base-Backbone interact. energy: -2.948 local terms energy: -203.084278 where: bonds (distance) C4'-P energy: -39.623 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -41.193 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -46.680 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -789.834171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.834171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.634171 (E_RNA) where: Base-Base interactions energy: -434.144 where: short stacking energy: -169.491 Base-Backbone interact. energy: -4.170 local terms energy: -218.320253 where: bonds (distance) C4'-P energy: -46.378 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -45.824 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -48.755 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: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -784.309368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.309368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.909368 (E_RNA) where: Base-Base interactions energy: -433.240 where: short stacking energy: -173.197 Base-Backbone interact. energy: -2.387 local terms energy: -217.282483 where: bonds (distance) C4'-P energy: -47.918 bonds (distance) P-C4' energy: -41.812 flat angles C4'-P-C4' energy: -45.092 flat angles P-C4'-P energy: -33.023 tors. eta vs tors. theta energy: -49.438 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: 3, replica: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -766.222590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.222590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.822590 (E_RNA) where: Base-Base interactions energy: -425.336 where: short stacking energy: -165.591 Base-Backbone interact. energy: -3.174 local terms energy: -206.312629 where: bonds (distance) C4'-P energy: -45.330 bonds (distance) P-C4' energy: -39.630 flat angles C4'-P-C4' energy: -42.291 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -46.530 Dist. restrs. and SS energy: -131.400 (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: 170 Temperature: 1.050000 Total energy: -774.339706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.339706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.739706 (E_RNA) where: Base-Base interactions energy: -428.797 where: short stacking energy: -169.018 Base-Backbone interact. energy: -3.320 local terms energy: -212.622600 where: bonds (distance) C4'-P energy: -48.605 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: -129.600 (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: 170 Temperature: 1.100000 Total energy: -766.321934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.321934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.121934 (E_RNA) where: Base-Base interactions energy: -421.006 where: short stacking energy: -167.152 Base-Backbone interact. energy: -2.987 local terms energy: -209.128606 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -43.551 flat angles C4'-P-C4' energy: -43.213 flat angles P-C4'-P energy: -34.045 tors. eta vs tors. theta energy: -44.631 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -773.748101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.748101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.348101 (E_RNA) where: Base-Base interactions energy: -431.009 where: short stacking energy: -165.237 Base-Backbone interact. energy: -1.563 local terms energy: -209.776296 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -41.192 flat angles C4'-P-C4' energy: -43.738 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -46.548 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: 7, replica: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -757.797254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.797254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.397254 (E_RNA) where: Base-Base interactions energy: -414.779 where: short stacking energy: -159.810 Base-Backbone interact. energy: -3.192 local terms energy: -208.426067 where: bonds (distance) C4'-P energy: -46.420 bonds (distance) P-C4' energy: -39.568 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -45.045 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: 8, replica: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -740.718731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.718731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.918731 (E_RNA) where: Base-Base interactions energy: -405.270 where: short stacking energy: -158.326 Base-Backbone interact. energy: -2.874 local terms energy: -204.774585 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -32.808 tors. eta vs tors. theta energy: -41.393 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: 9, replica: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -747.070654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.070654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.670654 (E_RNA) where: Base-Base interactions energy: -411.761 where: short stacking energy: -151.431 Base-Backbone interact. energy: -2.973 local terms energy: -200.936488 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -44.186 flat angles C4'-P-C4' energy: -43.255 flat angles P-C4'-P energy: -32.688 tors. eta vs tors. theta energy: -40.656 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: 10, replica: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -742.261768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.261768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.461768 (E_RNA) where: Base-Base interactions energy: -412.959 where: short stacking energy: -150.541 Base-Backbone interact. energy: -3.133 local terms energy: -198.369921 where: bonds (distance) C4'-P energy: -41.800 bonds (distance) P-C4' energy: -41.837 flat angles C4'-P-C4' energy: -41.896 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -40.690 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: 171 Temperature: 0.900000 Total energy: -785.055813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.055813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.455813 (E_RNA) where: Base-Base interactions energy: -439.059 where: short stacking energy: -168.822 Base-Backbone interact. energy: -2.452 local terms energy: -213.945026 where: bonds (distance) C4'-P energy: -45.710 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -45.308 flat angles P-C4'-P energy: -34.329 tors. eta vs tors. theta energy: -46.067 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: 2, replica: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -775.164582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.164582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.764582 (E_RNA) where: Base-Base interactions energy: -424.473 where: short stacking energy: -160.504 Base-Backbone interact. energy: -2.938 local terms energy: -216.353900 where: bonds (distance) C4'-P energy: -48.552 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -44.006 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -45.170 Dist. restrs. and SS energy: -131.400 (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: 171 Temperature: 1.000000 Total energy: -775.902657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.902657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.102657 (E_RNA) where: Base-Base interactions energy: -431.122 where: short stacking energy: -165.766 Base-Backbone interact. energy: -2.967 local terms energy: -214.013658 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -35.302 tors. eta vs tors. theta energy: -48.142 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: 4, replica: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -770.594611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.594611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.594611 (E_RNA) where: Base-Base interactions energy: -430.952 where: short stacking energy: -164.604 Base-Backbone interact. energy: -3.071 local terms energy: -210.571516 where: bonds (distance) C4'-P energy: -45.854 bonds (distance) P-C4' energy: -44.038 flat angles C4'-P-C4' energy: -44.691 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -46.132 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: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -769.506788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.506788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.306788 (E_RNA) where: Base-Base interactions energy: -423.687 where: short stacking energy: -166.068 Base-Backbone interact. energy: -2.921 local terms energy: -209.699216 where: bonds (distance) C4'-P energy: -42.569 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -31.161 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: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -754.925636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.925636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.125636 (E_RNA) where: Base-Base interactions energy: -412.930 where: short stacking energy: -160.803 Base-Backbone interact. energy: -3.070 local terms energy: -211.125300 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -45.635 flat angles C4'-P-C4' energy: -45.891 flat angles P-C4'-P energy: -29.518 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: 7, replica: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -769.557382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.557382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.157382 (E_RNA) where: Base-Base interactions energy: -427.808 where: short stacking energy: -163.179 Base-Backbone interact. energy: -2.942 local terms energy: -207.406890 where: bonds (distance) C4'-P energy: -45.900 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -39.908 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: -131.400 (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: 171 Temperature: 1.250000 Total energy: -750.691356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.691356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.691356 (E_RNA) where: Base-Base interactions energy: -418.575 where: short stacking energy: -160.193 Base-Backbone interact. energy: -2.381 local terms energy: -203.735177 where: bonds (distance) C4'-P energy: -47.720 bonds (distance) P-C4' energy: -36.253 flat angles C4'-P-C4' energy: -44.603 flat angles P-C4'-P energy: -34.063 tors. eta vs tors. theta energy: -41.097 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -748.342040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.342040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.142040 (E_RNA) where: Base-Base interactions energy: -407.213 where: short stacking energy: -153.533 Base-Backbone interact. energy: -3.002 local terms energy: -204.926850 where: bonds (distance) C4'-P energy: -46.404 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -43.151 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -43.809 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: 10, replica: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -747.113887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.113887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.713887 (E_RNA) where: Base-Base interactions energy: -407.617 where: short stacking energy: -157.579 Base-Backbone interact. energy: -2.970 local terms energy: -205.127785 where: bonds (distance) C4'-P energy: -46.884 bonds (distance) P-C4' energy: -44.192 flat angles C4'-P-C4' energy: -40.048 flat angles P-C4'-P energy: -31.814 tors. eta vs tors. theta energy: -42.190 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: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -777.679082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.679082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.879082 (E_RNA) where: Base-Base interactions energy: -434.106 where: short stacking energy: -169.026 Base-Backbone interact. energy: -3.021 local terms energy: -212.752436 where: bonds (distance) C4'-P energy: -46.416 bonds (distance) P-C4' energy: -41.351 flat angles C4'-P-C4' energy: -45.618 flat angles P-C4'-P energy: -33.506 tors. eta vs tors. theta energy: -45.862 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: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -782.543315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.543315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.143315 (E_RNA) where: Base-Base interactions energy: -431.000 where: short stacking energy: -167.050 Base-Backbone interact. energy: -3.117 local terms energy: -217.026333 where: bonds (distance) C4'-P energy: -49.131 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -41.314 flat angles P-C4'-P energy: -35.040 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: -131.400 (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: 172 Temperature: 1.000000 Total energy: -776.578520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.578520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.778520 (E_RNA) where: Base-Base interactions energy: -429.003 where: short stacking energy: -165.486 Base-Backbone interact. energy: -3.274 local terms energy: -216.501817 where: bonds (distance) C4'-P energy: -46.736 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -41.796 flat angles P-C4'-P energy: -36.008 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: -127.800 (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: 172 Temperature: 1.050000 Total energy: -778.013924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.013924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.213924 (E_RNA) where: Base-Base interactions energy: -434.081 where: short stacking energy: -167.758 Base-Backbone interact. energy: -3.025 local terms energy: -213.107652 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -40.247 flat angles C4'-P-C4' energy: -44.727 flat angles P-C4'-P energy: -34.624 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: -127.800 (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: 172 Temperature: 1.100000 Total energy: -781.563385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.563385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.563385 (E_RNA) where: Base-Base interactions energy: -439.624 where: short stacking energy: -167.520 Base-Backbone interact. energy: -3.229 local terms energy: -212.709904 where: bonds (distance) C4'-P energy: -46.295 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -43.724 flat angles P-C4'-P energy: -33.602 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -770.844526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.844526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.244526 (E_RNA) where: Base-Base interactions energy: -434.307 where: short stacking energy: -168.361 Base-Backbone interact. energy: -3.051 local terms energy: -203.886518 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -42.352 flat angles P-C4'-P energy: -34.044 tors. eta vs tors. theta energy: -47.843 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: 7, replica: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -767.138523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.138523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.538523 (E_RNA) where: Base-Base interactions energy: -425.894 where: short stacking energy: -159.005 Base-Backbone interact. energy: -3.377 local terms energy: -208.267814 where: bonds (distance) C4'-P energy: -42.705 bonds (distance) P-C4' energy: -43.026 flat angles C4'-P-C4' energy: -42.136 flat angles P-C4'-P energy: -35.490 tors. eta vs tors. theta energy: -44.910 Dist. restrs. and SS energy: -129.600 (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: 172 Temperature: 1.250000 Total energy: -753.303056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.303056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.903056 (E_RNA) where: Base-Base interactions energy: -403.642 where: short stacking energy: -153.994 Base-Backbone interact. energy: -3.047 local terms energy: -215.214034 where: bonds (distance) C4'-P energy: -47.538 bonds (distance) P-C4' energy: -44.542 flat angles C4'-P-C4' energy: -43.825 flat angles P-C4'-P energy: -36.275 tors. eta vs tors. theta energy: -43.034 Dist. restrs. and SS energy: -131.400 (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: 172 Temperature: 1.300000 Total energy: -750.728572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.728572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.928572 (E_RNA) where: Base-Base interactions energy: -411.067 where: short stacking energy: -157.639 Base-Backbone interact. energy: -2.798 local terms energy: -209.064056 where: bonds (distance) C4'-P energy: -46.279 bonds (distance) P-C4' energy: -43.112 flat angles C4'-P-C4' energy: -44.264 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -47.452 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: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -760.813320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.813320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.013320 (E_RNA) where: Base-Base interactions energy: -417.995 where: short stacking energy: -164.701 Base-Backbone interact. energy: -2.979 local terms energy: -212.039300 where: bonds (distance) C4'-P energy: -43.203 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -45.117 flat angles P-C4'-P energy: -32.868 tors. eta vs tors. theta energy: -47.746 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: 173 Temperature: 0.900000 Total energy: -777.092965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.092965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.892965 (E_RNA) where: Base-Base interactions energy: -427.877 where: short stacking energy: -167.517 Base-Backbone interact. energy: -3.042 local terms energy: -212.974220 where: bonds (distance) C4'-P energy: -46.710 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -43.314 flat angles P-C4'-P energy: -32.949 tors. eta vs tors. theta energy: -46.168 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: 2, replica: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -783.309604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.309604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.309604 (E_RNA) where: Base-Base interactions energy: -446.925 where: short stacking energy: -169.126 Base-Backbone interact. energy: -3.460 local terms energy: -206.924378 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -38.805 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -47.063 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -787.084085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.084085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.884085 (E_RNA) where: Base-Base interactions energy: -436.932 where: short stacking energy: -169.990 Base-Backbone interact. energy: -3.639 local terms energy: -213.313840 where: bonds (distance) C4'-P energy: -48.034 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -43.524 flat angles P-C4'-P energy: -31.598 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: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -771.641574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.641574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.241574 (E_RNA) where: Base-Base interactions energy: -420.535 where: short stacking energy: -162.097 Base-Backbone interact. energy: -3.362 local terms energy: -216.343942 where: bonds (distance) C4'-P energy: -47.194 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -45.536 flat angles P-C4'-P energy: -32.691 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: -131.400 (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: 173 Temperature: 1.100000 Total energy: -767.421302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.421302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.221302 (E_RNA) where: Base-Base interactions energy: -424.851 where: short stacking energy: -164.581 Base-Backbone interact. energy: -3.087 local terms energy: -206.284159 where: bonds (distance) C4'-P energy: -44.682 bonds (distance) P-C4' energy: -38.117 flat angles C4'-P-C4' energy: -43.853 flat angles P-C4'-P energy: -35.839 tors. eta vs tors. theta energy: -43.792 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -766.190372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.190372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.590372 (E_RNA) where: Base-Base interactions energy: -420.886 where: short stacking energy: -164.321 Base-Backbone interact. energy: -1.392 local terms energy: -214.312547 where: bonds (distance) C4'-P energy: -46.424 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -41.196 flat angles P-C4'-P energy: -34.013 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: -129.600 (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: 173 Temperature: 1.200000 Total energy: -761.816491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.816491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.416491 (E_RNA) where: Base-Base interactions energy: -419.289 where: short stacking energy: -158.024 Base-Backbone interact. energy: -2.861 local terms energy: -208.266946 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -43.598 flat angles C4'-P-C4' energy: -46.172 flat angles P-C4'-P energy: -31.792 tors. eta vs tors. theta energy: -44.447 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: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -757.738179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.738179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.338179 (E_RNA) where: Base-Base interactions energy: -412.400 where: short stacking energy: -158.191 Base-Backbone interact. energy: -3.107 local terms energy: -210.830973 where: bonds (distance) C4'-P energy: -45.750 bonds (distance) P-C4' energy: -43.211 flat angles C4'-P-C4' energy: -41.648 flat angles P-C4'-P energy: -32.415 tors. eta vs tors. theta energy: -47.807 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: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -749.849257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.849257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.449257 (E_RNA) where: Base-Base interactions energy: -417.186 where: short stacking energy: -161.533 Base-Backbone interact. energy: -2.786 local terms energy: -198.477654 where: bonds (distance) C4'-P energy: -43.649 bonds (distance) P-C4' energy: -38.299 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -31.806 tors. eta vs tors. theta energy: -42.971 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: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -743.346273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.346273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.146273 (E_RNA) where: Base-Base interactions energy: -410.328 where: short stacking energy: -158.986 Base-Backbone interact. energy: -3.300 local terms energy: -196.518707 where: bonds (distance) C4'-P energy: -41.745 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -31.310 tors. eta vs tors. theta energy: -41.661 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: 1, replica: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -779.978871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.978871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.978871 (E_RNA) where: Base-Base interactions energy: -443.956 where: short stacking energy: -166.220 Base-Backbone interact. energy: -2.025 local terms energy: -207.998106 where: bonds (distance) C4'-P energy: -46.417 bonds (distance) P-C4' energy: -43.204 flat angles C4'-P-C4' energy: -40.212 flat angles P-C4'-P energy: -30.607 tors. eta vs tors. theta energy: -47.558 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -777.216056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.216056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.016056 (E_RNA) where: Base-Base interactions energy: -426.608 where: short stacking energy: -165.168 Base-Backbone interact. energy: -3.325 local terms energy: -214.082711 where: bonds (distance) C4'-P energy: -43.210 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -44.140 flat angles P-C4'-P energy: -34.618 tors. eta vs tors. theta energy: -47.107 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: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -771.111387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.111387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.911387 (E_RNA) where: Base-Base interactions energy: -420.838 where: short stacking energy: -160.968 Base-Backbone interact. energy: -3.607 local terms energy: -213.466290 where: bonds (distance) C4'-P energy: -47.930 bonds (distance) P-C4' energy: -44.102 flat angles C4'-P-C4' energy: -45.438 flat angles P-C4'-P energy: -34.658 tors. eta vs tors. theta energy: -41.338 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: 174 Temperature: 1.050000 Total energy: -785.140374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.140374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.740374 (E_RNA) where: Base-Base interactions energy: -434.348 where: short stacking energy: -168.806 Base-Backbone interact. energy: -2.935 local terms energy: -216.457207 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -41.446 flat angles C4'-P-C4' energy: -45.228 flat angles P-C4'-P energy: -35.689 tors. eta vs tors. theta energy: -48.762 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: 5, replica: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -763.714553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.714553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.114553 (E_RNA) where: Base-Base interactions energy: -420.342 where: short stacking energy: -160.600 Base-Backbone interact. energy: -3.281 local terms energy: -210.492245 where: bonds (distance) C4'-P energy: -45.177 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -41.447 flat angles P-C4'-P energy: -34.048 tors. eta vs tors. theta energy: -46.151 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: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -763.455775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.455775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.055775 (E_RNA) where: Base-Base interactions energy: -419.944 where: short stacking energy: -157.898 Base-Backbone interact. energy: -3.271 local terms energy: -208.840890 where: bonds (distance) C4'-P energy: -47.140 bonds (distance) P-C4' energy: -41.153 flat angles C4'-P-C4' energy: -41.175 flat angles P-C4'-P energy: -34.625 tors. eta vs tors. theta energy: -44.747 Dist. restrs. and SS energy: -131.400 (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: 174 Temperature: 1.200000 Total energy: -760.958246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.958246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.558246 (E_RNA) where: Base-Base interactions energy: -415.320 where: short stacking energy: -157.566 Base-Backbone interact. energy: -3.179 local terms energy: -211.059432 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -42.430 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -44.898 Dist. restrs. and SS energy: -131.400 (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: 174 Temperature: 1.250000 Total energy: -748.810006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.810006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.410006 (E_RNA) where: Base-Base interactions energy: -410.367 where: short stacking energy: -153.864 Base-Backbone interact. energy: -2.971 local terms energy: -204.072767 where: bonds (distance) C4'-P energy: -45.100 bonds (distance) P-C4' energy: -40.925 flat angles C4'-P-C4' energy: -43.150 flat angles P-C4'-P energy: -30.413 tors. eta vs tors. theta energy: -44.484 Dist. restrs. and SS energy: -131.400 (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: 174 Temperature: 1.300000 Total energy: -750.365712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.365712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.565712 (E_RNA) where: Base-Base interactions energy: -417.097 where: short stacking energy: -156.748 Base-Backbone interact. energy: -2.695 local terms energy: -202.773789 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -39.509 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -41.494 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: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -744.569041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.569041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.369041 (E_RNA) where: Base-Base interactions energy: -406.157 where: short stacking energy: -157.262 Base-Backbone interact. energy: -3.787 local terms energy: -201.425044 where: bonds (distance) C4'-P energy: -37.273 bonds (distance) P-C4' energy: -39.818 flat angles C4'-P-C4' energy: -43.123 flat angles P-C4'-P energy: -33.547 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -781.471065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.471065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.471065 (E_RNA) where: Base-Base interactions energy: -439.817 where: short stacking energy: -168.097 Base-Backbone interact. energy: -2.975 local terms energy: -212.678814 where: bonds (distance) C4'-P energy: -47.575 bonds (distance) P-C4' energy: -42.286 flat angles C4'-P-C4' energy: -46.661 flat angles P-C4'-P energy: -31.846 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: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -785.776225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.776225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.576225 (E_RNA) where: Base-Base interactions energy: -431.294 where: short stacking energy: -168.040 Base-Backbone interact. energy: -3.006 local terms energy: -218.275798 where: bonds (distance) C4'-P energy: -47.911 bonds (distance) P-C4' energy: -43.591 flat angles C4'-P-C4' energy: -45.758 flat angles P-C4'-P energy: -32.951 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: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -767.640615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.640615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.640615 (E_RNA) where: Base-Base interactions energy: -428.151 where: short stacking energy: -165.908 Base-Backbone interact. energy: -3.049 local terms energy: -210.440241 where: bonds (distance) C4'-P energy: -42.089 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -45.643 flat angles P-C4'-P energy: -33.966 tors. eta vs tors. theta energy: -46.142 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -763.575734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.575734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.175734 (E_RNA) where: Base-Base interactions energy: -424.709 where: short stacking energy: -157.434 Base-Backbone interact. energy: -3.658 local terms energy: -203.809097 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -43.551 flat angles C4'-P-C4' energy: -44.757 flat angles P-C4'-P energy: -31.536 tors. eta vs tors. theta energy: -44.337 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: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -770.863009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.863009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.263009 (E_RNA) where: Base-Base interactions energy: -423.979 where: short stacking energy: -158.298 Base-Backbone interact. energy: -3.196 local terms energy: -214.088866 where: bonds (distance) C4'-P energy: -48.713 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -43.178 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -45.284 Dist. restrs. and SS energy: -129.600 (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: 175 Temperature: 1.150000 Total energy: -763.603628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.603628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.803628 (E_RNA) where: Base-Base interactions energy: -420.816 where: short stacking energy: -165.970 Base-Backbone interact. energy: -3.136 local terms energy: -211.851798 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -44.206 flat angles P-C4'-P energy: -31.019 tors. eta vs tors. theta energy: -47.290 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: 7, replica: 5 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -769.730221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.730221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.330221 (E_RNA) where: Base-Base interactions energy: -429.374 where: short stacking energy: -169.290 Base-Backbone interact. energy: -1.039 local terms energy: -207.916923 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -44.017 flat angles C4'-P-C4' energy: -41.152 flat angles P-C4'-P energy: -33.383 tors. eta vs tors. theta energy: -46.515 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: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -750.783495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.783495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.983495 (E_RNA) where: Base-Base interactions energy: -414.863 where: short stacking energy: -161.830 Base-Backbone interact. energy: -3.077 local terms energy: -205.043794 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -43.287 flat angles C4'-P-C4' energy: -42.460 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: -44.574 Dist. restrs. and SS energy: -127.800 (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: 175 Temperature: 1.300000 Total energy: -756.877778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.877778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.877778 (E_RNA) where: Base-Base interactions energy: -419.783 where: short stacking energy: -161.249 Base-Backbone interact. energy: -3.039 local terms energy: -208.055506 where: bonds (distance) C4'-P energy: -42.202 bonds (distance) P-C4' energy: -44.662 flat angles C4'-P-C4' energy: -42.668 flat angles P-C4'-P energy: -34.591 tors. eta vs tors. theta energy: -43.932 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -748.253577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.253577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.253577 (E_RNA) where: Base-Base interactions energy: -415.673 where: short stacking energy: -152.938 Base-Backbone interact. energy: -3.188 local terms energy: -203.391764 where: bonds (distance) C4'-P energy: -41.990 bonds (distance) P-C4' energy: -44.546 flat angles C4'-P-C4' energy: -40.981 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -44.178 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -796.066642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.066642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.666642 (E_RNA) where: Base-Base interactions energy: -442.383 where: short stacking energy: -174.564 Base-Backbone interact. energy: -2.957 local terms energy: -219.326660 where: bonds (distance) C4'-P energy: -45.505 bonds (distance) P-C4' energy: -45.148 flat angles C4'-P-C4' energy: -46.312 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: -131.400 (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: 176 Temperature: 0.950000 Total energy: -777.586147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.586147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.586147 (E_RNA) where: Base-Base interactions energy: -429.675 where: short stacking energy: -163.933 Base-Backbone interact. energy: -3.137 local terms energy: -218.774160 where: bonds (distance) C4'-P energy: -47.654 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -47.251 flat angles P-C4'-P energy: -34.237 tors. eta vs tors. theta energy: -45.759 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -776.909044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.909044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.309044 (E_RNA) where: Base-Base interactions energy: -431.367 where: short stacking energy: -167.344 Base-Backbone interact. energy: -3.994 local terms energy: -211.947794 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -38.728 flat angles C4'-P-C4' energy: -44.767 flat angles P-C4'-P energy: -36.130 tors. eta vs tors. theta energy: -46.827 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: 4, replica: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -763.812935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.812935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.612935 (E_RNA) where: Base-Base interactions energy: -416.760 where: short stacking energy: -163.498 Base-Backbone interact. energy: -2.908 local terms energy: -210.944393 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -44.044 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -43.858 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: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -773.508610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.508610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.908610 (E_RNA) where: Base-Base interactions energy: -428.168 where: short stacking energy: -160.216 Base-Backbone interact. energy: -3.120 local terms energy: -212.620087 where: bonds (distance) C4'-P energy: -45.145 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: -129.600 (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: 176 Temperature: 1.150000 Total energy: -767.163446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.163446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.163446 (E_RNA) where: Base-Base interactions energy: -424.194 where: short stacking energy: -162.056 Base-Backbone interact. energy: -2.677 local terms energy: -214.292290 where: bonds (distance) C4'-P energy: -44.068 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -44.581 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -756.364627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.364627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.164627 (E_RNA) where: Base-Base interactions energy: -411.053 where: short stacking energy: -159.890 Base-Backbone interact. energy: -0.863 local terms energy: -211.248502 where: bonds (distance) C4'-P energy: -45.051 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -42.941 flat angles P-C4'-P energy: -32.879 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: 8, replica: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -748.855473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.855473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.055473 (E_RNA) where: Base-Base interactions energy: -410.308 where: short stacking energy: -161.962 Base-Backbone interact. energy: -2.319 local terms energy: -208.428237 where: bonds (distance) C4'-P energy: -45.348 bonds (distance) P-C4' energy: -39.322 flat angles C4'-P-C4' energy: -41.922 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -48.276 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: 9, replica: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -744.328063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.328063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.128063 (E_RNA) where: Base-Base interactions energy: -404.977 where: short stacking energy: -162.441 Base-Backbone interact. energy: -3.088 local terms energy: -203.062898 where: bonds (distance) C4'-P energy: -44.812 bonds (distance) P-C4' energy: -41.034 flat angles C4'-P-C4' energy: -40.834 flat angles P-C4'-P energy: -31.924 tors. eta vs tors. theta energy: -44.458 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: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -752.256126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.256126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.056126 (E_RNA) where: Base-Base interactions energy: -406.629 where: short stacking energy: -152.984 Base-Backbone interact. energy: -2.997 local terms energy: -209.429561 where: bonds (distance) C4'-P energy: -45.405 bonds (distance) P-C4' energy: -44.973 flat angles C4'-P-C4' energy: -42.634 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -42.407 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: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -792.413616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.413616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.013616 (E_RNA) where: Base-Base interactions energy: -443.105 where: short stacking energy: -172.506 Base-Backbone interact. energy: -3.003 local terms energy: -214.905599 where: bonds (distance) C4'-P energy: -44.874 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -44.247 flat angles P-C4'-P energy: -32.927 tors. eta vs tors. theta energy: -47.624 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: 2, replica: 9 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -781.018545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.018545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.018545 (E_RNA) where: Base-Base interactions energy: -437.987 where: short stacking energy: -169.524 Base-Backbone interact. energy: -2.991 local terms energy: -214.040635 where: bonds (distance) C4'-P energy: -43.610 bonds (distance) P-C4' energy: -43.658 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -35.833 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -769.076530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.076530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.276530 (E_RNA) where: Base-Base interactions energy: -429.796 where: short stacking energy: -165.633 Base-Backbone interact. energy: -3.289 local terms energy: -208.191617 where: bonds (distance) C4'-P energy: -43.140 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -44.732 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -43.000 Dist. restrs. and SS energy: -127.800 (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: 177 Temperature: 1.050000 Total energy: -764.909952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.909952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.109952 (E_RNA) where: Base-Base interactions energy: -424.958 where: short stacking energy: -165.860 Base-Backbone interact. energy: -3.349 local terms energy: -208.802525 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -40.506 flat angles P-C4'-P energy: -32.201 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: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -775.798854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.798854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.398854 (E_RNA) where: Base-Base interactions energy: -425.352 where: short stacking energy: -167.682 Base-Backbone interact. energy: -3.010 local terms energy: -216.036305 where: bonds (distance) C4'-P energy: -47.318 bonds (distance) P-C4' energy: -42.713 flat angles C4'-P-C4' energy: -42.911 flat angles P-C4'-P energy: -32.004 tors. eta vs tors. theta energy: -51.090 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: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -764.951250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.951250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.351250 (E_RNA) where: Base-Base interactions energy: -425.451 where: short stacking energy: -166.910 Base-Backbone interact. energy: -2.682 local terms energy: -207.218688 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -40.868 flat angles P-C4'-P energy: -33.017 tors. eta vs tors. theta energy: -46.317 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: 7, replica: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -759.449457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.449457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.449457 (E_RNA) where: Base-Base interactions energy: -425.950 where: short stacking energy: -165.957 Base-Backbone interact. energy: -3.073 local terms energy: -204.427028 where: bonds (distance) C4'-P energy: -42.160 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -42.364 flat angles P-C4'-P energy: -31.626 tors. eta vs tors. theta energy: -45.754 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -746.869274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.869274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.069274 (E_RNA) where: Base-Base interactions energy: -411.310 where: short stacking energy: -158.239 Base-Backbone interact. energy: -3.199 local terms energy: -204.559824 where: bonds (distance) C4'-P energy: -41.668 bonds (distance) P-C4' energy: -43.337 flat angles C4'-P-C4' energy: -41.167 flat angles P-C4'-P energy: -35.685 tors. eta vs tors. theta energy: -42.703 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: 9, replica: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -754.181656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.181656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.581656 (E_RNA) where: Base-Base interactions energy: -423.529 where: short stacking energy: -158.572 Base-Backbone interact. energy: -3.148 local terms energy: -197.904799 where: bonds (distance) C4'-P energy: -39.999 bonds (distance) P-C4' energy: -44.915 flat angles C4'-P-C4' energy: -37.177 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -44.379 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: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -756.810724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.810724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.610724 (E_RNA) where: Base-Base interactions energy: -416.793 where: short stacking energy: -158.580 Base-Backbone interact. energy: -3.428 local terms energy: -203.390256 where: bonds (distance) C4'-P energy: -46.696 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -42.786 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -42.944 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: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -789.529099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.529099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.129099 (E_RNA) where: Base-Base interactions energy: -441.195 where: short stacking energy: -174.465 Base-Backbone interact. energy: -2.936 local terms energy: -213.997925 where: bonds (distance) C4'-P energy: -46.795 bonds (distance) P-C4' energy: -40.802 flat angles C4'-P-C4' energy: -44.714 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -49.247 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: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -778.604684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.604684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.604684 (E_RNA) where: Base-Base interactions energy: -435.891 where: short stacking energy: -170.233 Base-Backbone interact. energy: -3.040 local terms energy: -213.673061 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -44.156 flat angles P-C4'-P energy: -32.319 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -777.185516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.185516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.185516 (E_RNA) where: Base-Base interactions energy: -431.052 where: short stacking energy: -165.863 Base-Backbone interact. energy: -3.089 local terms energy: -217.044817 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -45.487 flat angles P-C4'-P energy: -30.676 tors. eta vs tors. theta energy: -49.771 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: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -770.932556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.932556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.932556 (E_RNA) where: Base-Base interactions energy: -426.694 where: short stacking energy: -159.502 Base-Backbone interact. energy: -3.042 local terms energy: -215.196777 where: bonds (distance) C4'-P energy: -47.191 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -43.589 flat angles P-C4'-P energy: -35.217 tors. eta vs tors. theta energy: -45.756 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: 5, replica: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -768.231472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.231472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.031472 (E_RNA) where: Base-Base interactions energy: -419.034 where: short stacking energy: -165.097 Base-Backbone interact. energy: -3.032 local terms energy: -212.965453 where: bonds (distance) C4'-P energy: -46.631 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -44.218 flat angles P-C4'-P energy: -35.550 tors. eta vs tors. theta energy: -43.384 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: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -774.259543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.259543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.459543 (E_RNA) where: Base-Base interactions energy: -426.350 where: short stacking energy: -166.429 Base-Backbone interact. energy: -3.091 local terms energy: -217.018707 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -42.661 flat angles C4'-P-C4' energy: -44.752 flat angles P-C4'-P energy: -35.861 tors. eta vs tors. theta energy: -46.571 Dist. restrs. and SS energy: -127.800 (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: 178 Temperature: 1.200000 Total energy: -762.608599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.608599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.608599 (E_RNA) where: Base-Base interactions energy: -422.770 where: short stacking energy: -158.445 Base-Backbone interact. energy: -2.771 local terms energy: -211.067497 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -42.850 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -45.763 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -761.677328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.677328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.877328 (E_RNA) where: Base-Base interactions energy: -419.037 where: short stacking energy: -156.817 Base-Backbone interact. energy: -3.249 local terms energy: -211.591303 where: bonds (distance) C4'-P energy: -44.672 bonds (distance) P-C4' energy: -41.886 flat angles C4'-P-C4' energy: -42.781 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -47.682 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: 178 Temperature: 1.300000 Total energy: -760.351819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.351819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.951819 (E_RNA) where: Base-Base interactions energy: -421.319 where: short stacking energy: -160.217 Base-Backbone interact. energy: -3.105 local terms energy: -204.527497 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -46.277 flat angles P-C4'-P energy: -32.503 tors. eta vs tors. theta energy: -42.851 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: 10, replica: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -748.421874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.421874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.621874 (E_RNA) where: Base-Base interactions energy: -405.145 where: short stacking energy: -154.350 Base-Backbone interact. energy: -3.161 local terms energy: -212.316517 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -40.957 flat angles P-C4'-P energy: -33.609 tors. eta vs tors. theta energy: -47.286 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: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -794.890023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.890023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.690023 (E_RNA) where: Base-Base interactions energy: -441.453 where: short stacking energy: -171.982 Base-Backbone interact. energy: -3.036 local terms energy: -217.201558 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -43.995 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -48.796 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: 2, replica: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -773.818236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.818236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.218236 (E_RNA) where: Base-Base interactions energy: -428.276 where: short stacking energy: -165.175 Base-Backbone interact. energy: -4.190 local terms energy: -211.752641 where: bonds (distance) C4'-P energy: -45.769 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -43.823 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: -129.600 (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: 179 Temperature: 1.000000 Total energy: -768.202279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.202279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.602279 (E_RNA) where: Base-Base interactions energy: -426.252 where: short stacking energy: -166.664 Base-Backbone interact. energy: -3.067 local terms energy: -209.282495 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -41.807 flat angles P-C4'-P energy: -33.977 tors. eta vs tors. theta energy: -45.610 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: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -764.731764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.731764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.731764 (E_RNA) where: Base-Base interactions energy: -425.894 where: short stacking energy: -165.932 Base-Backbone interact. energy: -3.210 local terms energy: -209.627520 where: bonds (distance) C4'-P energy: -48.242 bonds (distance) P-C4' energy: -41.872 flat angles C4'-P-C4' energy: -43.686 flat angles P-C4'-P energy: -30.802 tors. eta vs tors. theta energy: -45.026 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -772.435597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.435597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.435597 (E_RNA) where: Base-Base interactions energy: -425.054 where: short stacking energy: -163.514 Base-Backbone interact. energy: -2.936 local terms energy: -218.446243 where: bonds (distance) C4'-P energy: -47.111 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -44.433 flat angles P-C4'-P energy: -33.215 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -765.831302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.831302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.431302 (E_RNA) where: Base-Base interactions energy: -421.891 where: short stacking energy: -161.899 Base-Backbone interact. energy: -3.295 local terms energy: -209.244384 where: bonds (distance) C4'-P energy: -48.030 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -42.863 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -42.517 Dist. restrs. and SS energy: -131.400 (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: 179 Temperature: 1.200000 Total energy: -761.721206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.721206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.121206 (E_RNA) where: Base-Base interactions energy: -416.471 where: short stacking energy: -164.338 Base-Backbone interact. energy: -3.028 local terms energy: -212.622570 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -42.710 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -757.850817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.850817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.850817 (E_RNA) where: Base-Base interactions energy: -422.985 where: short stacking energy: -159.976 Base-Backbone interact. energy: -3.013 local terms energy: -205.852738 where: bonds (distance) C4'-P energy: -42.985 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -41.902 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -43.597 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -759.256934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.256934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.256934 (E_RNA) where: Base-Base interactions energy: -419.006 where: short stacking energy: -164.871 Base-Backbone interact. energy: -3.397 local terms energy: -210.853521 where: bonds (distance) C4'-P energy: -46.042 bonds (distance) P-C4' energy: -43.238 flat angles C4'-P-C4' energy: -45.572 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -744.367751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.367751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.367751 (E_RNA) where: Base-Base interactions energy: -410.292 where: short stacking energy: -158.331 Base-Backbone interact. energy: -2.967 local terms energy: -205.109248 where: bonds (distance) C4'-P energy: -43.034 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -43.928 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -45.763 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -778.684838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.684838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.884838 (E_RNA) where: Base-Base interactions energy: -431.056 where: short stacking energy: -164.591 Base-Backbone interact. energy: -3.527 local terms energy: -216.301252 where: bonds (distance) C4'-P energy: -46.011 bonds (distance) P-C4' energy: -45.484 flat angles C4'-P-C4' energy: -45.291 flat angles P-C4'-P energy: -32.746 tors. eta vs tors. theta energy: -46.770 Dist. restrs. and SS energy: -127.800 (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: 180 Temperature: 0.950000 Total energy: -780.976262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.976262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.576262 (E_RNA) where: Base-Base interactions energy: -430.036 where: short stacking energy: -163.832 Base-Backbone interact. energy: -2.537 local terms energy: -217.003102 where: bonds (distance) C4'-P energy: -46.470 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -45.636 flat angles P-C4'-P energy: -33.471 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: 3, replica: 3 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -772.915332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.915332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.115332 (E_RNA) where: Base-Base interactions energy: -426.214 where: short stacking energy: -170.841 Base-Backbone interact. energy: -3.567 local terms energy: -215.334441 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -42.216 flat angles C4'-P-C4' energy: -45.640 flat angles P-C4'-P energy: -34.063 tors. eta vs tors. theta energy: -49.028 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: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -767.087908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.087908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.287908 (E_RNA) where: Base-Base interactions energy: -425.126 where: short stacking energy: -170.405 Base-Backbone interact. energy: -3.447 local terms energy: -210.714801 where: bonds (distance) C4'-P energy: -41.563 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -44.074 flat angles P-C4'-P energy: -35.067 tors. eta vs tors. theta energy: -45.099 Dist. restrs. and SS energy: -127.800 (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: 180 Temperature: 1.100000 Total energy: -773.794742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.794742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.394742 (E_RNA) where: Base-Base interactions energy: -423.401 where: short stacking energy: -167.271 Base-Backbone interact. energy: -3.013 local terms energy: -215.981032 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -45.914 flat angles P-C4'-P energy: -32.827 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: -131.400 (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: 180 Temperature: 1.150000 Total energy: -762.395534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.395534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.595534 (E_RNA) where: Base-Base interactions energy: -421.155 where: short stacking energy: -161.896 Base-Backbone interact. energy: -2.931 local terms energy: -210.509791 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -43.372 flat angles C4'-P-C4' energy: -44.755 flat angles P-C4'-P energy: -32.109 tors. eta vs tors. theta energy: -46.849 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: 7, replica: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -766.380602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.380602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.580602 (E_RNA) where: Base-Base interactions energy: -424.720 where: short stacking energy: -165.219 Base-Backbone interact. energy: -3.067 local terms energy: -210.793198 where: bonds (distance) C4'-P energy: -43.374 bonds (distance) P-C4' energy: -41.710 flat angles C4'-P-C4' energy: -45.930 flat angles P-C4'-P energy: -33.331 tors. eta vs tors. theta energy: -46.448 Dist. restrs. and SS energy: -127.800 (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: 180 Temperature: 1.250000 Total energy: -749.927793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.927793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.127793 (E_RNA) where: Base-Base interactions energy: -411.480 where: short stacking energy: -156.482 Base-Backbone interact. energy: -1.794 local terms energy: -208.853691 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -42.533 flat angles P-C4'-P energy: -32.812 tors. eta vs tors. theta energy: -44.534 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: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -755.989039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.989039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.989039 (E_RNA) where: Base-Base interactions energy: -417.278 where: short stacking energy: -162.083 Base-Backbone interact. energy: -3.479 local terms energy: -209.232070 where: bonds (distance) C4'-P energy: -41.919 bonds (distance) P-C4' energy: -38.947 flat angles C4'-P-C4' energy: -43.690 flat angles P-C4'-P energy: -34.387 tors. eta vs tors. theta energy: -50.289 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: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -757.706379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.706379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.306379 (E_RNA) where: Base-Base interactions energy: -416.280 where: short stacking energy: -158.448 Base-Backbone interact. energy: -2.611 local terms energy: -207.415679 where: bonds (distance) C4'-P energy: -47.203 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -39.747 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -47.637 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: 1, replica: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -779.472875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.472875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.472875 (E_RNA) where: Base-Base interactions energy: -438.685 where: short stacking energy: -170.827 Base-Backbone interact. energy: -2.934 local terms energy: -211.854347 where: bonds (distance) C4'-P energy: -41.587 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -44.859 flat angles P-C4'-P energy: -34.077 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -780.100667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.100667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.700667 (E_RNA) where: Base-Base interactions energy: -433.785 where: short stacking energy: -163.399 Base-Backbone interact. energy: -3.055 local terms energy: -211.861063 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -42.324 flat angles P-C4'-P energy: -32.319 tors. eta vs tors. theta energy: -47.282 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: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -784.432046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.432046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.032046 (E_RNA) where: Base-Base interactions energy: -438.691 where: short stacking energy: -172.513 Base-Backbone interact. energy: -2.938 local terms energy: -211.402970 where: bonds (distance) C4'-P energy: -43.990 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -41.578 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: -131.400 (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: 181 Temperature: 1.050000 Total energy: -771.790266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.790266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.390266 (E_RNA) where: Base-Base interactions energy: -425.389 where: short stacking energy: -163.693 Base-Backbone interact. energy: -3.165 local terms energy: -211.835629 where: bonds (distance) C4'-P energy: -46.607 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -43.759 flat angles P-C4'-P energy: -35.569 tors. eta vs tors. theta energy: -44.685 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: 5, replica: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -762.630321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.630321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.430321 (E_RNA) where: Base-Base interactions energy: -414.184 where: short stacking energy: -165.345 Base-Backbone interact. energy: -2.981 local terms energy: -212.265893 where: bonds (distance) C4'-P energy: -42.557 bonds (distance) P-C4' energy: -42.961 flat angles C4'-P-C4' energy: -44.310 flat angles P-C4'-P energy: -35.792 tors. eta vs tors. theta energy: -46.646 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: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -759.635566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.635566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.235566 (E_RNA) where: Base-Base interactions energy: -413.036 where: short stacking energy: -167.393 Base-Backbone interact. energy: -2.965 local terms energy: -212.235410 where: bonds (distance) C4'-P energy: -39.861 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -43.585 flat angles P-C4'-P energy: -34.730 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: -131.400 (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: 181 Temperature: 1.200000 Total energy: -756.588733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.588733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.788733 (E_RNA) where: Base-Base interactions energy: -409.180 where: short stacking energy: -158.584 Base-Backbone interact. energy: -3.805 local terms energy: -215.803912 where: bonds (distance) C4'-P energy: -46.350 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -43.072 flat angles P-C4'-P energy: -35.435 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: -127.800 (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: 181 Temperature: 1.250000 Total energy: -764.105693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.105693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.705693 (E_RNA) where: Base-Base interactions energy: -418.270 where: short stacking energy: -158.916 Base-Backbone interact. energy: -3.323 local terms energy: -211.112640 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -43.606 flat angles C4'-P-C4' energy: -39.109 flat angles P-C4'-P energy: -35.655 tors. eta vs tors. theta energy: -47.627 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: 9, replica: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -756.663762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.663762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.863762 (E_RNA) where: Base-Base interactions energy: -412.965 where: short stacking energy: -154.099 Base-Backbone interact. energy: -4.660 local terms energy: -211.238906 where: bonds (distance) C4'-P energy: -45.497 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -42.529 flat angles P-C4'-P energy: -32.118 tors. eta vs tors. theta energy: -46.799 Dist. restrs. and SS energy: -127.800 (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: 181 Temperature: 1.350000 Total energy: -760.567415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.567415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.967415 (E_RNA) where: Base-Base interactions energy: -429.455 where: short stacking energy: -166.084 Base-Backbone interact. energy: -3.022 local terms energy: -198.490205 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -42.326 flat angles C4'-P-C4' energy: -37.046 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -45.891 Dist. restrs. and SS energy: -129.600 (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: 182 Temperature: 0.900000 Total energy: -777.661885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.661885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.261885 (E_RNA) where: Base-Base interactions energy: -424.540 where: short stacking energy: -163.739 Base-Backbone interact. energy: -3.202 local terms energy: -218.520558 where: bonds (distance) C4'-P energy: -46.580 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -44.216 flat angles P-C4'-P energy: -36.663 tors. eta vs tors. theta energy: -46.812 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: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -773.552083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.552083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.352083 (E_RNA) where: Base-Base interactions energy: -423.433 where: short stacking energy: -162.041 Base-Backbone interact. energy: -3.125 local terms energy: -213.793790 where: bonds (distance) C4'-P energy: -47.045 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -43.612 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -48.178 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: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -776.949262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.949262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.549262 (E_RNA) where: Base-Base interactions energy: -430.694 where: short stacking energy: -165.588 Base-Backbone interact. energy: -4.316 local terms energy: -210.539645 where: bonds (distance) C4'-P energy: -46.228 bonds (distance) P-C4' energy: -42.844 flat angles C4'-P-C4' energy: -41.776 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -47.935 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: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -776.860369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.860369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.460369 (E_RNA) where: Base-Base interactions energy: -432.787 where: short stacking energy: -170.897 Base-Backbone interact. energy: -3.927 local terms energy: -208.746021 where: bonds (distance) C4'-P energy: -42.143 bonds (distance) P-C4' energy: -41.673 flat angles C4'-P-C4' energy: -42.316 flat angles P-C4'-P energy: -33.583 tors. eta vs tors. theta energy: -49.031 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: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -762.271846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.271846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.471846 (E_RNA) where: Base-Base interactions energy: -422.290 where: short stacking energy: -169.226 Base-Backbone interact. energy: -2.743 local terms energy: -209.438811 where: bonds (distance) C4'-P energy: -46.181 bonds (distance) P-C4' energy: -42.220 flat angles C4'-P-C4' energy: -44.540 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -48.302 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: 182 Temperature: 1.150000 Total energy: -772.790079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.790079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.790079 (E_RNA) where: Base-Base interactions energy: -425.590 where: short stacking energy: -166.995 Base-Backbone interact. energy: -2.952 local terms energy: -218.247675 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -44.250 flat angles P-C4'-P energy: -37.200 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -758.821784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.821784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.621784 (E_RNA) where: Base-Base interactions energy: -415.230 where: short stacking energy: -156.446 Base-Backbone interact. energy: -3.362 local terms energy: -207.029653 where: bonds (distance) C4'-P energy: -46.021 bonds (distance) P-C4' energy: -40.067 flat angles C4'-P-C4' energy: -43.056 flat angles P-C4'-P energy: -32.705 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: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -759.907012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.907012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.107012 (E_RNA) where: Base-Base interactions energy: -417.294 where: short stacking energy: -168.549 Base-Backbone interact. energy: -0.880 local terms energy: -213.932680 where: bonds (distance) C4'-P energy: -45.758 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -44.433 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -48.458 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: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -732.882886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.882886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.482886 (E_RNA) where: Base-Base interactions energy: -401.454 where: short stacking energy: -146.556 Base-Backbone interact. energy: -2.611 local terms energy: -197.417362 where: bonds (distance) C4'-P energy: -45.596 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -40.698 flat angles P-C4'-P energy: -32.694 tors. eta vs tors. theta energy: -36.704 Dist. restrs. and SS energy: -131.400 (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: 182 Temperature: 1.350000 Total energy: -754.383559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.383559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.183559 (E_RNA) where: Base-Base interactions energy: -406.626 where: short stacking energy: -154.994 Base-Backbone interact. energy: -3.499 local terms energy: -211.058672 where: bonds (distance) C4'-P energy: -43.311 bonds (distance) P-C4' energy: -41.436 flat angles C4'-P-C4' energy: -44.444 flat angles P-C4'-P energy: -35.311 tors. eta vs tors. theta energy: -46.557 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: 1, replica: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -775.386567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.386567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.186567 (E_RNA) where: Base-Base interactions energy: -427.040 where: short stacking energy: -166.887 Base-Backbone interact. energy: -3.645 local terms energy: -211.501817 where: bonds (distance) C4'-P energy: -48.062 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -39.454 flat angles P-C4'-P energy: -36.184 tors. eta vs tors. theta energy: -45.852 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: 2, replica: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -782.327373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.327373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.927373 (E_RNA) where: Base-Base interactions energy: -435.675 where: short stacking energy: -167.662 Base-Backbone interact. energy: -2.949 local terms energy: -212.303507 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -40.953 flat angles P-C4'-P energy: -34.215 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: -131.400 (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: -770.119297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.119297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.719297 (E_RNA) where: Base-Base interactions energy: -424.044 where: short stacking energy: -167.794 Base-Backbone interact. energy: -3.093 local terms energy: -211.582470 where: bonds (distance) C4'-P energy: -42.868 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -43.520 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -48.668 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: 4, replica: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -776.232916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.232916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.832916 (E_RNA) where: Base-Base interactions energy: -427.838 where: short stacking energy: -165.639 Base-Backbone interact. energy: -3.190 local terms energy: -213.804771 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -43.081 flat angles P-C4'-P energy: -33.068 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: -131.400 (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: 183 Temperature: 1.100000 Total energy: -754.698153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.698153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.098153 (E_RNA) where: Base-Base interactions energy: -408.622 where: short stacking energy: -157.134 Base-Backbone interact. energy: -3.198 local terms energy: -213.277771 where: bonds (distance) C4'-P energy: -48.659 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -43.894 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -47.123 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: 6, replica: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -759.114717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.114717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.914717 (E_RNA) where: Base-Base interactions energy: -409.770 where: short stacking energy: -156.401 Base-Backbone interact. energy: -3.681 local terms energy: -212.463296 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -41.812 flat angles C4'-P-C4' energy: -43.994 flat angles P-C4'-P energy: -34.516 tors. eta vs tors. theta energy: -44.691 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: 7, replica: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -749.635657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.635657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.235657 (E_RNA) where: Base-Base interactions energy: -412.875 where: short stacking energy: -155.461 Base-Backbone interact. energy: -2.951 local terms energy: -202.410157 where: bonds (distance) C4'-P energy: -42.781 bonds (distance) P-C4' energy: -40.779 flat angles C4'-P-C4' energy: -42.908 flat angles P-C4'-P energy: -30.703 tors. eta vs tors. theta energy: -45.239 Dist. restrs. and SS energy: -131.400 (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: 183 Temperature: 1.250000 Total energy: -763.198066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.198066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.198066 (E_RNA) where: Base-Base interactions energy: -424.491 where: short stacking energy: -158.256 Base-Backbone interact. energy: -4.140 local terms energy: -208.567068 where: bonds (distance) C4'-P energy: -45.314 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -41.620 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -737.097731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.097731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.897731 (E_RNA) where: Base-Base interactions energy: -394.134 where: short stacking energy: -156.795 Base-Backbone interact. energy: -2.861 local terms energy: -206.903143 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -41.837 flat angles C4'-P-C4' energy: -40.770 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -46.322 Dist. restrs. and SS energy: -133.200 (S_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: 183 Temperature: 1.350000 Total energy: -758.141269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.141269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.541269 (E_RNA) where: Base-Base interactions energy: -416.883 where: short stacking energy: -159.322 Base-Backbone interact. energy: -3.015 local terms energy: -208.643894 where: bonds (distance) C4'-P energy: -44.129 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -43.216 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -45.661 Dist. restrs. and SS energy: -129.600 (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: 184 Temperature: 0.900000 Total energy: -780.744097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.744097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.544097 (E_RNA) where: Base-Base interactions energy: -438.083 where: short stacking energy: -169.727 Base-Backbone interact. energy: -3.587 local terms energy: -205.874506 where: bonds (distance) C4'-P energy: -40.620 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -41.910 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -46.723 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: 2, replica: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -778.445466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.445466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.045466 (E_RNA) where: Base-Base interactions energy: -436.565 where: short stacking energy: -165.622 Base-Backbone interact. energy: -2.709 local terms energy: -207.770802 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -41.937 flat angles P-C4'-P energy: -34.048 tors. eta vs tors. theta energy: -45.908 Dist. restrs. and SS energy: -131.400 (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: 184 Temperature: 1.000000 Total energy: -774.112194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.112194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.312194 (E_RNA) where: Base-Base interactions energy: -427.770 where: short stacking energy: -170.902 Base-Backbone interact. energy: -3.105 local terms energy: -215.437479 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -42.020 flat angles P-C4'-P energy: -36.593 tors. eta vs tors. theta energy: -49.183 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: 4, replica: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -781.039815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.039815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.639815 (E_RNA) where: Base-Base interactions energy: -433.667 where: short stacking energy: -171.649 Base-Backbone interact. energy: -3.213 local terms energy: -212.760221 where: bonds (distance) C4'-P energy: -42.358 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -46.900 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: -131.400 (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: 184 Temperature: 1.100000 Total energy: -766.687841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.687841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.087841 (E_RNA) where: Base-Base interactions energy: -420.534 where: short stacking energy: -163.828 Base-Backbone interact. energy: -2.994 local terms energy: -213.560022 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -42.698 flat angles P-C4'-P energy: -35.267 tors. eta vs tors. theta energy: -45.948 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: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -758.051142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.051142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.651142 (E_RNA) where: Base-Base interactions energy: -416.727 where: short stacking energy: -160.889 Base-Backbone interact. energy: -2.941 local terms energy: -206.982632 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -41.477 flat angles C4'-P-C4' energy: -41.470 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -45.474 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: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -768.809016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.809016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.809016 (E_RNA) where: Base-Base interactions energy: -427.982 where: short stacking energy: -163.667 Base-Backbone interact. energy: -2.980 local terms energy: -211.846380 where: bonds (distance) C4'-P energy: -46.261 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -44.199 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -46.947 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -743.997071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.997071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.797071 (E_RNA) where: Base-Base interactions energy: -405.198 where: short stacking energy: -163.823 Base-Backbone interact. energy: -3.178 local terms energy: -202.421085 where: bonds (distance) C4'-P energy: -45.382 bonds (distance) P-C4' energy: -39.951 flat angles C4'-P-C4' energy: -40.453 flat angles P-C4'-P energy: -31.198 tors. eta vs tors. theta energy: -45.437 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: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -751.153716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.153716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.553716 (E_RNA) where: Base-Base interactions energy: -409.916 where: short stacking energy: -165.067 Base-Backbone interact. energy: -3.041 local terms energy: -208.596734 where: bonds (distance) C4'-P energy: -44.335 bonds (distance) P-C4' energy: -40.922 flat angles C4'-P-C4' energy: -42.406 flat angles P-C4'-P energy: -34.243 tors. eta vs tors. theta energy: -46.691 Dist. restrs. and SS energy: -129.600 (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: 184 Temperature: 1.350000 Total energy: -742.100730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.100730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.900730 (E_RNA) where: Base-Base interactions energy: -406.594 where: short stacking energy: -157.736 Base-Backbone interact. energy: -2.960 local terms energy: -199.346343 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -42.315 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -41.826 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: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -787.106416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.106416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.706416 (E_RNA) where: Base-Base interactions energy: -433.696 where: short stacking energy: -164.739 Base-Backbone interact. energy: -2.987 local terms energy: -219.022865 where: bonds (distance) C4'-P energy: -48.630 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -44.743 flat angles P-C4'-P energy: -33.915 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: -131.400 (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: 185 Temperature: 0.950000 Total energy: -773.716301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.716301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.516301 (E_RNA) where: Base-Base interactions energy: -432.964 where: short stacking energy: -167.590 Base-Backbone interact. energy: -3.335 local terms energy: -204.217709 where: bonds (distance) C4'-P energy: -46.498 bonds (distance) P-C4' energy: -43.774 flat angles C4'-P-C4' energy: -38.361 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: -133.200 (S_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: -773.908993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.908993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.708993 (E_RNA) where: Base-Base interactions energy: -431.248 where: short stacking energy: -171.176 Base-Backbone interact. energy: -3.051 local terms energy: -206.410224 where: bonds (distance) C4'-P energy: -48.118 bonds (distance) P-C4' energy: -43.330 flat angles C4'-P-C4' energy: -41.978 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -43.896 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: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -776.028079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.028079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.028079 (E_RNA) where: Base-Base interactions energy: -432.351 where: short stacking energy: -167.762 Base-Backbone interact. energy: -3.139 local terms energy: -214.538045 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -42.577 flat angles C4'-P-C4' energy: -44.419 flat angles P-C4'-P energy: -36.056 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -770.548814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.548814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.348814 (E_RNA) where: Base-Base interactions energy: -425.367 where: short stacking energy: -161.251 Base-Backbone interact. energy: -1.438 local terms energy: -210.543499 where: bonds (distance) C4'-P energy: -46.784 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -44.586 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -46.824 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: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -765.432780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.432780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.032780 (E_RNA) where: Base-Base interactions energy: -416.535 where: short stacking energy: -161.077 Base-Backbone interact. energy: -3.685 local terms energy: -213.811884 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -40.779 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: -131.400 (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: 185 Temperature: 1.200000 Total energy: -757.436572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.436572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.436572 (E_RNA) where: Base-Base interactions energy: -424.267 where: short stacking energy: -156.092 Base-Backbone interact. energy: -2.893 local terms energy: -204.276099 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -45.766 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -759.410846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.410846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.210846 (E_RNA) where: Base-Base interactions energy: -421.861 where: short stacking energy: -149.990 Base-Backbone interact. energy: -2.812 local terms energy: -201.538061 where: bonds (distance) C4'-P energy: -42.643 bonds (distance) P-C4' energy: -40.510 flat angles C4'-P-C4' energy: -44.363 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -41.742 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: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -743.798332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.798332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.398332 (E_RNA) where: Base-Base interactions energy: -402.659 where: short stacking energy: -160.361 Base-Backbone interact. energy: -2.768 local terms energy: -206.971710 where: bonds (distance) C4'-P energy: -43.628 bonds (distance) P-C4' energy: -43.611 flat angles C4'-P-C4' energy: -42.631 flat angles P-C4'-P energy: -31.322 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: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -753.519794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.519794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.719794 (E_RNA) where: Base-Base interactions energy: -423.906 where: short stacking energy: -170.986 Base-Backbone interact. energy: -2.527 local terms energy: -199.286294 where: bonds (distance) C4'-P energy: -38.984 bonds (distance) P-C4' energy: -38.235 flat angles C4'-P-C4' energy: -45.358 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: -127.800 (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: 186 Temperature: 0.900000 Total energy: -789.303015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.303015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.103015 (E_RNA) where: Base-Base interactions energy: -433.558 where: short stacking energy: -165.160 Base-Backbone interact. energy: -3.591 local terms energy: -218.953880 where: bonds (distance) C4'-P energy: -47.372 bonds (distance) P-C4' energy: -41.331 flat angles C4'-P-C4' energy: -46.058 flat angles P-C4'-P energy: -35.645 tors. eta vs tors. theta energy: -48.549 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: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -784.341999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.341999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.941999 (E_RNA) where: Base-Base interactions energy: -440.291 where: short stacking energy: -170.481 Base-Backbone interact. energy: -3.253 local terms energy: -209.397176 where: bonds (distance) C4'-P energy: -44.297 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -39.739 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -48.221 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: 3, replica: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -774.919914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.919914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.919914 (E_RNA) where: Base-Base interactions energy: -427.951 where: short stacking energy: -165.262 Base-Backbone interact. energy: -3.074 local terms energy: -217.894666 where: bonds (distance) C4'-P energy: -47.485 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -44.796 flat angles P-C4'-P energy: -33.302 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -768.596615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.596615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.196615 (E_RNA) where: Base-Base interactions energy: -417.925 where: short stacking energy: -160.414 Base-Backbone interact. energy: -2.515 local terms energy: -216.756694 where: bonds (distance) C4'-P energy: -46.457 bonds (distance) P-C4' energy: -41.958 flat angles C4'-P-C4' energy: -44.343 flat angles P-C4'-P energy: -37.392 tors. eta vs tors. theta energy: -46.607 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: 5, replica: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -764.467389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.467389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.867389 (E_RNA) where: Base-Base interactions energy: -424.738 where: short stacking energy: -160.161 Base-Backbone interact. energy: -3.029 local terms energy: -207.100633 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -43.011 flat angles C4'-P-C4' energy: -38.751 flat angles P-C4'-P energy: -33.406 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: -129.600 (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: 186 Temperature: 1.150000 Total energy: -766.064595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.064595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.064595 (E_RNA) where: Base-Base interactions energy: -430.893 where: short stacking energy: -161.120 Base-Backbone interact. energy: -2.674 local terms energy: -206.497973 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -41.955 flat angles C4'-P-C4' energy: -44.284 flat angles P-C4'-P energy: -30.771 tors. eta vs tors. theta energy: -44.604 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -755.432889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.432889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.632889 (E_RNA) where: Base-Base interactions energy: -416.777 where: short stacking energy: -154.051 Base-Backbone interact. energy: -3.169 local terms energy: -207.687292 where: bonds (distance) C4'-P energy: -42.440 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -41.013 flat angles P-C4'-P energy: -32.483 tors. eta vs tors. theta energy: -47.237 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: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -762.926809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.926809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.326809 (E_RNA) where: Base-Base interactions energy: -421.205 where: short stacking energy: -159.281 Base-Backbone interact. energy: -2.964 local terms energy: -209.158330 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -40.468 flat angles C4'-P-C4' energy: -44.795 flat angles P-C4'-P energy: -33.733 tors. eta vs tors. theta energy: -46.040 Dist. restrs. and SS energy: -129.600 (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: 186 Temperature: 1.300000 Total energy: -759.900529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.900529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.300529 (E_RNA) where: Base-Base interactions energy: -425.082 where: short stacking energy: -164.117 Base-Backbone interact. energy: -3.081 local terms energy: -202.136933 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -44.933 flat angles C4'-P-C4' energy: -37.894 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: -129.600 (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: 186 Temperature: 1.350000 Total energy: -751.511622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.511622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.911622 (E_RNA) where: Base-Base interactions energy: -414.995 where: short stacking energy: -154.174 Base-Backbone interact. energy: -3.529 local terms energy: -203.387311 where: bonds (distance) C4'-P energy: -46.300 bonds (distance) P-C4' energy: -40.537 flat angles C4'-P-C4' energy: -39.532 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -44.919 Dist. restrs. and SS energy: -129.600 (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: 187 Temperature: 0.900000 Total energy: -782.949112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.949112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.549112 (E_RNA) where: Base-Base interactions energy: -435.270 where: short stacking energy: -168.569 Base-Backbone interact. energy: -3.045 local terms energy: -213.234089 where: bonds (distance) C4'-P energy: -44.817 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -44.216 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -49.831 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: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -778.571066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.571066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.771066 (E_RNA) where: Base-Base interactions energy: -430.605 where: short stacking energy: -166.888 Base-Backbone interact. energy: -2.947 local terms energy: -217.219501 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -44.141 flat angles C4'-P-C4' energy: -47.279 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -49.220 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: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -780.985739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.985739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.585739 (E_RNA) where: Base-Base interactions energy: -429.056 where: short stacking energy: -169.730 Base-Backbone interact. energy: -2.918 local terms energy: -217.612047 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -45.379 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -47.630 Dist. restrs. and SS energy: -131.400 (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: 187 Temperature: 1.050000 Total energy: -766.475954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.475954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.875954 (E_RNA) where: Base-Base interactions energy: -420.665 where: short stacking energy: -159.387 Base-Backbone interact. energy: -4.208 local terms energy: -212.003781 where: bonds (distance) C4'-P energy: -47.078 bonds (distance) P-C4' energy: -43.297 flat angles C4'-P-C4' energy: -44.962 flat angles P-C4'-P energy: -32.567 tors. eta vs tors. theta energy: -44.100 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: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -769.123944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.123944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.723944 (E_RNA) where: Base-Base interactions energy: -421.661 where: short stacking energy: -161.424 Base-Backbone interact. energy: -2.979 local terms energy: -213.083802 where: bonds (distance) C4'-P energy: -46.478 bonds (distance) P-C4' energy: -41.793 flat angles C4'-P-C4' energy: -42.028 flat angles P-C4'-P energy: -35.648 tors. eta vs tors. theta energy: -47.137 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: 6, replica: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -759.776226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.776226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.776226 (E_RNA) where: Base-Base interactions energy: -419.054 where: short stacking energy: -167.804 Base-Backbone interact. energy: -3.475 local terms energy: -211.247361 where: bonds (distance) C4'-P energy: -46.387 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -42.279 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -754.391559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.391559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.191559 (E_RNA) where: Base-Base interactions energy: -415.423 where: short stacking energy: -155.967 Base-Backbone interact. energy: -3.124 local terms energy: -202.644339 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -38.106 flat angles C4'-P-C4' energy: -44.270 flat angles P-C4'-P energy: -31.552 tors. eta vs tors. theta energy: -43.720 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: 8, replica: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -751.988169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.988169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.188169 (E_RNA) where: Base-Base interactions energy: -422.830 where: short stacking energy: -163.619 Base-Backbone interact. energy: -4.326 local terms energy: -197.032018 where: bonds (distance) C4'-P energy: -41.576 bonds (distance) P-C4' energy: -39.868 flat angles C4'-P-C4' energy: -38.921 flat angles P-C4'-P energy: -32.352 tors. eta vs tors. theta energy: -44.315 Dist. restrs. and SS energy: -127.800 (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: 187 Temperature: 1.300000 Total energy: -756.642344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.642344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.442344 (E_RNA) where: Base-Base interactions energy: -419.052 where: short stacking energy: -168.562 Base-Backbone interact. energy: -0.914 local terms energy: -203.476392 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -37.859 flat angles P-C4'-P energy: -34.127 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: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -741.283842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.283842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.883842 (E_RNA) where: Base-Base interactions energy: -403.537 where: short stacking energy: -159.738 Base-Backbone interact. energy: -3.677 local terms energy: -202.669656 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -40.493 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -43.137 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: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -774.085211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.085211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.485211 (E_RNA) where: Base-Base interactions energy: -429.078 where: short stacking energy: -163.586 Base-Backbone interact. energy: -3.763 local terms energy: -211.644185 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -42.446 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: -129.600 (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: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -778.845929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.845929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.245929 (E_RNA) where: Base-Base interactions energy: -434.935 where: short stacking energy: -164.170 Base-Backbone interact. energy: -3.000 local terms energy: -211.311288 where: bonds (distance) C4'-P energy: -48.071 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -40.753 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: -46.020 Dist. restrs. and SS energy: -129.600 (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: 188 Temperature: 1.000000 Total energy: -774.757225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.757225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.757225 (E_RNA) where: Base-Base interactions energy: -431.361 where: short stacking energy: -165.305 Base-Backbone interact. energy: -3.500 local terms energy: -213.896683 where: bonds (distance) C4'-P energy: -46.395 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -45.824 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -43.932 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -770.981655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.981655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.781655 (E_RNA) where: Base-Base interactions energy: -426.314 where: short stacking energy: -163.813 Base-Backbone interact. energy: -2.930 local terms energy: -208.537912 where: bonds (distance) C4'-P energy: -44.422 bonds (distance) P-C4' energy: -41.344 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -44.540 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: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -772.008333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.008333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.608333 (E_RNA) where: Base-Base interactions energy: -424.041 where: short stacking energy: -167.729 Base-Backbone interact. energy: -1.556 local terms energy: -215.010921 where: bonds (distance) C4'-P energy: -45.177 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -43.056 flat angles P-C4'-P energy: -36.613 tors. eta vs tors. theta energy: -44.526 Dist. restrs. and SS energy: -131.400 (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: 188 Temperature: 1.150000 Total energy: -763.875441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.875441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.475441 (E_RNA) where: Base-Base interactions energy: -417.014 where: short stacking energy: -158.293 Base-Backbone interact. energy: -3.154 local terms energy: -212.307796 where: bonds (distance) C4'-P energy: -46.606 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -43.696 flat angles P-C4'-P energy: -33.257 tors. eta vs tors. theta energy: -46.251 Dist. restrs. and SS energy: -131.400 (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: 188 Temperature: 1.200000 Total energy: -757.499476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.499476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.699476 (E_RNA) where: Base-Base interactions energy: -414.514 where: short stacking energy: -157.669 Base-Backbone interact. energy: -2.966 local terms energy: -212.220042 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -43.937 flat angles C4'-P-C4' energy: -44.338 flat angles P-C4'-P energy: -34.237 tors. eta vs tors. theta energy: -45.163 Dist. restrs. and SS energy: -127.800 (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: 188 Temperature: 1.250000 Total energy: -749.081168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.081168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.681168 (E_RNA) where: Base-Base interactions energy: -408.412 where: short stacking energy: -158.726 Base-Backbone interact. energy: -2.928 local terms energy: -206.341202 where: bonds (distance) C4'-P energy: -41.887 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -39.717 flat angles P-C4'-P energy: -35.707 tors. eta vs tors. theta energy: -44.823 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: 9, replica: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -737.445023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.445023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.445023 (E_RNA) where: Base-Base interactions energy: -413.067 where: short stacking energy: -157.638 Base-Backbone interact. energy: -2.275 local terms energy: -196.103569 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -40.589 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -35.137 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: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -742.818327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.818327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.618327 (E_RNA) where: Base-Base interactions energy: -403.259 where: short stacking energy: -151.593 Base-Backbone interact. energy: -3.082 local terms energy: -203.276598 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -40.269 flat angles C4'-P-C4' energy: -39.617 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -44.904 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: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -777.544206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.544206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.144206 (E_RNA) where: Base-Base interactions energy: -433.169 where: short stacking energy: -168.903 Base-Backbone interact. energy: -3.551 local terms energy: -209.424225 where: bonds (distance) C4'-P energy: -46.907 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -49.924 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: 2, replica: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -774.572382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.572382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.172382 (E_RNA) where: Base-Base interactions energy: -433.428 where: short stacking energy: -162.862 Base-Backbone interact. energy: -3.000 local terms energy: -206.743689 where: bonds (distance) C4'-P energy: -44.655 bonds (distance) P-C4' energy: -39.758 flat angles C4'-P-C4' energy: -44.680 flat angles P-C4'-P energy: -33.002 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: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -771.584328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.584328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.584328 (E_RNA) where: Base-Base interactions energy: -427.290 where: short stacking energy: -160.286 Base-Backbone interact. energy: -2.989 local terms energy: -215.305121 where: bonds (distance) C4'-P energy: -44.719 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -45.853 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -773.474672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.474672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.074672 (E_RNA) where: Base-Base interactions energy: -428.014 where: short stacking energy: -170.931 Base-Backbone interact. energy: -2.935 local terms energy: -211.125057 where: bonds (distance) C4'-P energy: -45.100 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -38.642 flat angles P-C4'-P energy: -35.207 tors. eta vs tors. theta energy: -47.452 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: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -767.759665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.759665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.359665 (E_RNA) where: Base-Base interactions energy: -421.509 where: short stacking energy: -162.462 Base-Backbone interact. energy: -2.272 local terms energy: -212.578707 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -44.148 flat angles P-C4'-P energy: -36.145 tors. eta vs tors. theta energy: -43.231 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: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -762.644444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.644444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.244444 (E_RNA) where: Base-Base interactions energy: -421.076 where: short stacking energy: -160.019 Base-Backbone interact. energy: -3.098 local terms energy: -207.070235 where: bonds (distance) C4'-P energy: -42.003 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -43.484 flat angles P-C4'-P energy: -31.876 tors. eta vs tors. theta energy: -45.644 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: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -759.189052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.189052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.789052 (E_RNA) where: Base-Base interactions energy: -423.564 where: short stacking energy: -160.011 Base-Backbone interact. energy: -2.923 local terms energy: -201.302206 where: bonds (distance) C4'-P energy: -39.386 bonds (distance) P-C4' energy: -41.548 flat angles C4'-P-C4' energy: -43.670 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -45.653 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: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -747.480359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.480359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.880359 (E_RNA) where: Base-Base interactions energy: -403.508 where: short stacking energy: -151.720 Base-Backbone interact. energy: -3.063 local terms energy: -211.308471 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -44.126 flat angles P-C4'-P energy: -35.653 tors. eta vs tors. theta energy: -43.791 Dist. restrs. and SS energy: -129.600 (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: 189 Temperature: 1.300000 Total energy: -749.898461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.898461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.698461 (E_RNA) where: Base-Base interactions energy: -409.457 where: short stacking energy: -152.353 Base-Backbone interact. energy: -2.988 local terms energy: -204.253690 where: bonds (distance) C4'-P energy: -45.145 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -41.373 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -47.021 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: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -742.067780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.067780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.067780 (E_RNA) where: Base-Base interactions energy: -409.466 where: short stacking energy: -168.377 Base-Backbone interact. energy: -2.929 local terms energy: -203.672237 where: bonds (distance) C4'-P energy: -45.144 bonds (distance) P-C4' energy: -39.815 flat angles C4'-P-C4' energy: -39.894 flat angles P-C4'-P energy: -31.773 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -771.787599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.787599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.587599 (E_RNA) where: Base-Base interactions energy: -419.151 where: short stacking energy: -167.424 Base-Backbone interact. energy: -3.571 local terms energy: -215.866138 where: bonds (distance) C4'-P energy: -47.529 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -44.746 flat angles P-C4'-P energy: -32.823 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: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -781.068363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.068363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.868363 (E_RNA) where: Base-Base interactions energy: -434.138 where: short stacking energy: -165.333 Base-Backbone interact. energy: -2.985 local terms energy: -210.745047 where: bonds (distance) C4'-P energy: -47.522 bonds (distance) P-C4' energy: -39.657 flat angles C4'-P-C4' energy: -44.867 flat angles P-C4'-P energy: -32.235 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: 3, replica: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -783.398042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.398042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.198042 (E_RNA) where: Base-Base interactions energy: -438.467 where: short stacking energy: -165.387 Base-Backbone interact. energy: -2.041 local terms energy: -209.690242 where: bonds (distance) C4'-P energy: -45.514 bonds (distance) P-C4' energy: -39.530 flat angles C4'-P-C4' energy: -41.486 flat angles P-C4'-P energy: -33.922 tors. eta vs tors. theta energy: -49.239 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: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -774.089664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.089664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.489664 (E_RNA) where: Base-Base interactions energy: -423.045 where: short stacking energy: -164.406 Base-Backbone interact. energy: -3.010 local terms energy: -218.434127 where: bonds (distance) C4'-P energy: -45.752 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -46.499 flat angles P-C4'-P energy: -33.344 tors. eta vs tors. theta energy: -49.456 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: 5, replica: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -771.943490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.943490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.743490 (E_RNA) where: Base-Base interactions energy: -418.251 where: short stacking energy: -167.893 Base-Backbone interact. energy: -3.402 local terms energy: -217.090787 where: bonds (distance) C4'-P energy: -46.556 bonds (distance) P-C4' energy: -40.912 flat angles C4'-P-C4' energy: -44.351 flat angles P-C4'-P energy: -35.673 tors. eta vs tors. theta energy: -49.598 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: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -763.552472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.552472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.752472 (E_RNA) where: Base-Base interactions energy: -426.421 where: short stacking energy: -158.853 Base-Backbone interact. energy: -3.497 local terms energy: -205.834043 where: bonds (distance) C4'-P energy: -46.279 bonds (distance) P-C4' energy: -40.840 flat angles C4'-P-C4' energy: -43.994 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -43.357 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: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -761.631015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.631015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.231015 (E_RNA) where: Base-Base interactions energy: -418.275 where: short stacking energy: -164.545 Base-Backbone interact. energy: -3.103 local terms energy: -208.853129 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -38.855 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: -131.400 (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: 190 Temperature: 1.250000 Total energy: -753.230846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.230846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.830846 (E_RNA) where: Base-Base interactions energy: -411.307 where: short stacking energy: -157.146 Base-Backbone interact. energy: -3.589 local terms energy: -206.934456 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -44.286 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -45.176 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: 9, replica: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -750.478755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.478755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.678755 (E_RNA) where: Base-Base interactions energy: -411.604 where: short stacking energy: -149.195 Base-Backbone interact. energy: -3.517 local terms energy: -207.558375 where: bonds (distance) C4'-P energy: -47.493 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -41.054 flat angles P-C4'-P energy: -33.893 tors. eta vs tors. theta energy: -44.004 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: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -741.164994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.164994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.364994 (E_RNA) where: Base-Base interactions energy: -405.757 where: short stacking energy: -154.152 Base-Backbone interact. energy: -3.298 local terms energy: -204.309778 where: bonds (distance) C4'-P energy: -44.076 bonds (distance) P-C4' energy: -43.626 flat angles C4'-P-C4' energy: -41.059 flat angles P-C4'-P energy: -33.366 tors. eta vs tors. theta energy: -42.182 Dist. restrs. and SS energy: -127.800 (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: 191 Temperature: 0.900000 Total energy: -773.947945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.947945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.747945 (E_RNA) where: Base-Base interactions energy: -425.054 where: short stacking energy: -160.648 Base-Backbone interact. energy: -2.272 local terms energy: -213.421861 where: bonds (distance) C4'-P energy: -45.977 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -43.516 flat angles P-C4'-P energy: -32.414 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: 2, replica: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -793.184010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.184010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.784010 (E_RNA) where: Base-Base interactions energy: -442.304 where: short stacking energy: -171.483 Base-Backbone interact. energy: -2.553 local terms energy: -216.926628 where: bonds (distance) C4'-P energy: -45.121 bonds (distance) P-C4' energy: -43.598 flat angles C4'-P-C4' energy: -44.710 flat angles P-C4'-P energy: -35.423 tors. eta vs tors. theta energy: -48.075 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: 3, replica: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -785.295448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.295448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.895448 (E_RNA) where: Base-Base interactions energy: -438.641 where: short stacking energy: -174.310 Base-Backbone interact. energy: -2.979 local terms energy: -212.275468 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -41.192 flat angles C4'-P-C4' energy: -42.966 flat angles P-C4'-P energy: -32.062 tors. eta vs tors. theta energy: -50.178 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: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -767.463673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.463673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.463673 (E_RNA) where: Base-Base interactions energy: -426.183 where: short stacking energy: -161.544 Base-Backbone interact. energy: -2.104 local terms energy: -213.176962 where: bonds (distance) C4'-P energy: -43.055 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -43.740 flat angles P-C4'-P energy: -34.997 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -770.345399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.345399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.545399 (E_RNA) where: Base-Base interactions energy: -433.374 where: short stacking energy: -169.288 Base-Backbone interact. energy: -3.037 local terms energy: -206.134205 where: bonds (distance) C4'-P energy: -44.022 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -44.054 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -45.885 Dist. restrs. and SS energy: -127.800 (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: 191 Temperature: 1.150000 Total energy: -761.221779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.221779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.021779 (E_RNA) where: Base-Base interactions energy: -410.276 where: short stacking energy: -152.110 Base-Backbone interact. energy: -3.018 local terms energy: -214.727553 where: bonds (distance) C4'-P energy: -47.976 bonds (distance) P-C4' energy: -44.765 flat angles C4'-P-C4' energy: -44.636 flat angles P-C4'-P energy: -32.889 tors. eta vs tors. theta energy: -44.462 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: 7, replica: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -761.925766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.925766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.125766 (E_RNA) where: Base-Base interactions energy: -419.992 where: short stacking energy: -163.699 Base-Backbone interact. energy: -2.495 local terms energy: -211.639177 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -41.880 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -34.172 tors. eta vs tors. theta energy: -45.205 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: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -764.410609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.410609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.010609 (E_RNA) where: Base-Base interactions energy: -421.469 where: short stacking energy: -167.010 Base-Backbone interact. energy: -3.024 local terms energy: -208.517936 where: bonds (distance) C4'-P energy: -43.956 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -44.464 flat angles P-C4'-P energy: -29.370 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: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -760.226186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.226186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.826186 (E_RNA) where: Base-Base interactions energy: -428.508 where: short stacking energy: -166.809 Base-Backbone interact. energy: -3.064 local terms energy: -197.254854 where: bonds (distance) C4'-P energy: -44.119 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -41.776 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -45.093 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: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -737.736956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.736956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.136956 (E_RNA) where: Base-Base interactions energy: -397.181 where: short stacking energy: -153.729 Base-Backbone interact. energy: -2.788 local terms energy: -208.167781 where: bonds (distance) C4'-P energy: -46.776 bonds (distance) P-C4' energy: -41.418 flat angles C4'-P-C4' energy: -44.955 flat angles P-C4'-P energy: -34.546 tors. eta vs tors. theta energy: -40.473 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: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -786.244418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.244418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.844418 (E_RNA) where: Base-Base interactions energy: -438.435 where: short stacking energy: -169.039 Base-Backbone interact. energy: -2.993 local terms energy: -213.416647 where: bonds (distance) C4'-P energy: -46.457 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -42.958 flat angles P-C4'-P energy: -33.843 tors. eta vs tors. theta energy: -46.969 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: 2, replica: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -782.244399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.244399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.844399 (E_RNA) where: Base-Base interactions energy: -436.035 where: short stacking energy: -171.751 Base-Backbone interact. energy: -2.952 local terms energy: -211.857541 where: bonds (distance) C4'-P energy: -46.450 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -42.778 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: -47.110 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: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -760.330344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.330344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.730344 (E_RNA) where: Base-Base interactions energy: -422.086 where: short stacking energy: -162.234 Base-Backbone interact. energy: -3.347 local terms energy: -205.296837 where: bonds (distance) C4'-P energy: -43.960 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -40.658 flat angles P-C4'-P energy: -31.844 tors. eta vs tors. theta energy: -46.099 Dist. restrs. and SS energy: -129.600 (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: 192 Temperature: 1.050000 Total energy: -775.808613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.808613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.608613 (E_RNA) where: Base-Base interactions energy: -428.733 where: short stacking energy: -164.906 Base-Backbone interact. energy: -3.087 local terms energy: -210.788122 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -42.459 flat angles C4'-P-C4' energy: -43.764 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -47.623 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: 5, replica: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -769.661951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.661951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.661951 (E_RNA) where: Base-Base interactions energy: -431.961 where: short stacking energy: -165.179 Base-Backbone interact. energy: -3.140 local terms energy: -208.560892 where: bonds (distance) C4'-P energy: -46.572 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -41.763 flat angles P-C4'-P energy: -34.373 tors. eta vs tors. theta energy: -44.692 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -759.378101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.378101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.178101 (E_RNA) where: Base-Base interactions energy: -412.487 where: short stacking energy: -154.656 Base-Backbone interact. energy: -3.013 local terms energy: -210.677571 where: bonds (distance) C4'-P energy: -45.755 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -44.841 flat angles P-C4'-P energy: -34.683 tors. eta vs tors. theta energy: -43.065 Dist. restrs. and SS energy: -133.200 (S_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: 192 Temperature: 1.200000 Total energy: -755.233445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.233445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.633445 (E_RNA) where: Base-Base interactions energy: -419.855 where: short stacking energy: -156.860 Base-Backbone interact. energy: -4.113 local terms energy: -201.665221 where: bonds (distance) C4'-P energy: -40.086 bonds (distance) P-C4' energy: -38.459 flat angles C4'-P-C4' energy: -44.570 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -44.430 Dist. restrs. and SS energy: -129.600 (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: 192 Temperature: 1.250000 Total energy: -754.303400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.303400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.703400 (E_RNA) where: Base-Base interactions energy: -414.441 where: short stacking energy: -165.033 Base-Backbone interact. energy: 1.438 local terms energy: -211.700726 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -44.656 flat angles P-C4'-P energy: -34.484 tors. eta vs tors. theta energy: -44.649 Dist. restrs. and SS energy: -129.600 (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: 192 Temperature: 1.300000 Total energy: -750.929620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.929620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.529620 (E_RNA) where: Base-Base interactions energy: -402.307 where: short stacking energy: -156.639 Base-Backbone interact. energy: -3.463 local terms energy: -213.759516 where: bonds (distance) C4'-P energy: -47.452 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -45.740 flat angles P-C4'-P energy: -34.156 tors. eta vs tors. theta energy: -44.242 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: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -754.881021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.881021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.081021 (E_RNA) where: Base-Base interactions energy: -415.802 where: short stacking energy: -160.448 Base-Backbone interact. energy: -3.008 local terms energy: -208.271180 where: bonds (distance) C4'-P energy: -47.193 bonds (distance) P-C4' energy: -40.213 flat angles C4'-P-C4' energy: -40.843 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -46.108 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: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -782.439202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.439202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.039202 (E_RNA) where: Base-Base interactions energy: -434.244 where: short stacking energy: -170.061 Base-Backbone interact. energy: -2.978 local terms energy: -213.816905 where: bonds (distance) C4'-P energy: -45.120 bonds (distance) P-C4' energy: -44.289 flat angles C4'-P-C4' energy: -43.107 flat angles P-C4'-P energy: -33.627 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: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -780.215894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.215894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.815894 (E_RNA) where: Base-Base interactions energy: -428.901 where: short stacking energy: -170.769 Base-Backbone interact. energy: -3.460 local terms energy: -216.455666 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -44.673 flat angles C4'-P-C4' energy: -43.681 flat angles P-C4'-P energy: -35.161 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: -131.400 (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: 193 Temperature: 1.000000 Total energy: -774.947606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.947606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.947606 (E_RNA) where: Base-Base interactions energy: -433.984 where: short stacking energy: -167.539 Base-Backbone interact. energy: -3.107 local terms energy: -211.856304 where: bonds (distance) C4'-P energy: -46.283 bonds (distance) P-C4' energy: -42.626 flat angles C4'-P-C4' energy: -44.102 flat angles P-C4'-P energy: -32.211 tors. eta vs tors. theta energy: -46.634 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -772.170780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.170780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.170780 (E_RNA) where: Base-Base interactions energy: -430.616 where: short stacking energy: -165.271 Base-Backbone interact. energy: -3.086 local terms energy: -212.468711 where: bonds (distance) C4'-P energy: -47.790 bonds (distance) P-C4' energy: -43.126 flat angles C4'-P-C4' energy: -45.797 flat angles P-C4'-P energy: -33.085 tors. eta vs tors. theta energy: -42.671 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -766.441046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.441046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.241046 (E_RNA) where: Base-Base interactions energy: -421.500 where: short stacking energy: -168.132 Base-Backbone interact. energy: -3.013 local terms energy: -208.728367 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -39.564 flat angles C4'-P-C4' energy: -41.354 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -50.259 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: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -747.951334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.951334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.551334 (E_RNA) where: Base-Base interactions energy: -402.198 where: short stacking energy: -161.264 Base-Backbone interact. energy: -3.987 local terms energy: -210.366587 where: bonds (distance) C4'-P energy: -41.720 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -45.669 flat angles P-C4'-P energy: -34.362 tors. eta vs tors. theta energy: -45.381 Dist. restrs. and SS energy: -131.400 (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: 193 Temperature: 1.200000 Total energy: -768.973796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.973796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.973796 (E_RNA) where: Base-Base interactions energy: -438.948 where: short stacking energy: -169.139 Base-Backbone interact. energy: -3.237 local terms energy: -200.788143 where: bonds (distance) C4'-P energy: -48.196 bonds (distance) P-C4' energy: -39.799 flat angles C4'-P-C4' energy: -38.554 flat angles P-C4'-P energy: -30.191 tors. eta vs tors. theta energy: -44.048 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -757.149217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.149217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.149217 (E_RNA) where: Base-Base interactions energy: -415.061 where: short stacking energy: -159.188 Base-Backbone interact. energy: -2.975 local terms energy: -213.113085 where: bonds (distance) C4'-P energy: -47.493 bonds (distance) P-C4' energy: -42.263 flat angles C4'-P-C4' energy: -44.349 flat angles P-C4'-P energy: -34.645 tors. eta vs tors. theta energy: -44.363 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -745.142606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.142606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.942606 (E_RNA) where: Base-Base interactions energy: -415.213 where: short stacking energy: -159.625 Base-Backbone interact. energy: -1.312 local terms energy: -204.418204 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -42.292 flat angles C4'-P-C4' energy: -42.025 flat angles P-C4'-P energy: -32.282 tors. eta vs tors. theta energy: -43.644 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -745.862420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.862420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.862420 (E_RNA) where: Base-Base interactions energy: -409.861 where: short stacking energy: -153.690 Base-Backbone interact. energy: -2.167 local terms energy: -207.834292 where: bonds (distance) C4'-P energy: -45.108 bonds (distance) P-C4' energy: -44.700 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -32.963 tors. eta vs tors. theta energy: -42.364 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: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -782.012149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.012149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.612149 (E_RNA) where: Base-Base interactions energy: -431.024 where: short stacking energy: -164.506 Base-Backbone interact. energy: -3.012 local terms energy: -216.576370 where: bonds (distance) C4'-P energy: -46.167 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -45.081 flat angles P-C4'-P energy: -34.372 tors. eta vs tors. theta energy: -46.445 Dist. restrs. and SS energy: -131.400 (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: 194 Temperature: 0.950000 Total energy: -778.075012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.075012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.275012 (E_RNA) where: Base-Base interactions energy: -429.579 where: short stacking energy: -169.735 Base-Backbone interact. energy: -2.898 local terms energy: -217.797701 where: bonds (distance) C4'-P energy: -47.902 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -44.260 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -46.990 Dist. restrs. and SS energy: -127.800 (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: 194 Temperature: 1.000000 Total energy: -769.782290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.782290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.182290 (E_RNA) where: Base-Base interactions energy: -424.833 where: short stacking energy: -168.514 Base-Backbone interact. energy: -2.949 local terms energy: -212.400166 where: bonds (distance) C4'-P energy: -46.171 bonds (distance) P-C4' energy: -41.137 flat angles C4'-P-C4' energy: -41.915 flat angles P-C4'-P energy: -34.392 tors. eta vs tors. theta energy: -48.785 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: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -771.799254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.799254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.799254 (E_RNA) where: Base-Base interactions energy: -435.435 where: short stacking energy: -167.923 Base-Backbone interact. energy: -2.957 local terms energy: -207.407289 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -39.776 flat angles C4'-P-C4' energy: -40.944 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -48.584 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: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -764.191594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.191594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.591594 (E_RNA) where: Base-Base interactions energy: -419.586 where: short stacking energy: -162.242 Base-Backbone interact. energy: -3.077 local terms energy: -211.928312 where: bonds (distance) C4'-P energy: -47.406 bonds (distance) P-C4' energy: -41.200 flat angles C4'-P-C4' energy: -45.116 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -43.576 Dist. restrs. and SS energy: -129.600 (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: 194 Temperature: 1.150000 Total energy: -767.150704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.150704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.550704 (E_RNA) where: Base-Base interactions energy: -425.130 where: short stacking energy: -166.754 Base-Backbone interact. energy: -3.123 local terms energy: -209.297637 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -44.163 flat angles C4'-P-C4' energy: -42.594 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -45.667 Dist. restrs. and SS energy: -129.600 (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: 194 Temperature: 1.200000 Total energy: -760.910920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.910920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.510920 (E_RNA) where: Base-Base interactions energy: -416.772 where: short stacking energy: -157.307 Base-Backbone interact. energy: -2.620 local terms energy: -210.118802 where: bonds (distance) C4'-P energy: -44.336 bonds (distance) P-C4' energy: -44.017 flat angles C4'-P-C4' energy: -42.173 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: -131.400 (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: 194 Temperature: 1.250000 Total energy: -757.325943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.325943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.925943 (E_RNA) where: Base-Base interactions energy: -418.334 where: short stacking energy: -168.185 Base-Backbone interact. energy: -0.764 local terms energy: -206.827350 where: bonds (distance) C4'-P energy: -42.870 bonds (distance) P-C4' energy: -41.876 flat angles C4'-P-C4' energy: -42.770 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -46.570 Dist. restrs. and SS energy: -131.400 (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: 194 Temperature: 1.300000 Total energy: -763.382158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.382158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.782158 (E_RNA) where: Base-Base interactions energy: -420.657 where: short stacking energy: -161.837 Base-Backbone interact. energy: -2.980 local terms energy: -210.144675 where: bonds (distance) C4'-P energy: -46.694 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -41.202 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -45.271 Dist. restrs. and SS energy: -129.600 (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: 194 Temperature: 1.350000 Total energy: -748.994846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.994846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.394846 (E_RNA) where: Base-Base interactions energy: -411.354 where: short stacking energy: -152.513 Base-Backbone interact. energy: -1.628 local terms energy: -206.412884 where: bonds (distance) C4'-P energy: -45.476 bonds (distance) P-C4' energy: -41.622 flat angles C4'-P-C4' energy: -41.126 flat angles P-C4'-P energy: -33.285 tors. eta vs tors. theta energy: -44.904 Dist. restrs. and SS energy: -129.600 (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: 195 Temperature: 0.900000 Total energy: -774.938149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.938149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.538149 (E_RNA) where: Base-Base interactions energy: -432.712 where: short stacking energy: -168.278 Base-Backbone interact. energy: -3.151 local terms energy: -207.674508 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -40.157 flat angles C4'-P-C4' energy: -43.792 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -49.280 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: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -772.448851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.448851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.248851 (E_RNA) where: Base-Base interactions energy: -424.386 where: short stacking energy: -168.240 Base-Backbone interact. energy: -3.541 local terms energy: -211.321775 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -41.818 flat angles P-C4'-P energy: -30.971 tors. eta vs tors. theta energy: -48.083 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: 3, replica: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -774.863593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.863593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.463593 (E_RNA) where: Base-Base interactions energy: -429.075 where: short stacking energy: -168.460 Base-Backbone interact. energy: -2.911 local terms energy: -211.477465 where: bonds (distance) C4'-P energy: -44.861 bonds (distance) P-C4' energy: -43.387 flat angles C4'-P-C4' energy: -42.697 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: -131.400 (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: 195 Temperature: 1.050000 Total energy: -774.016428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.016428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.016428 (E_RNA) where: Base-Base interactions energy: -425.510 where: short stacking energy: -167.235 Base-Backbone interact. energy: -3.131 local terms energy: -219.375747 where: bonds (distance) C4'-P energy: -47.471 bonds (distance) P-C4' energy: -45.656 flat angles C4'-P-C4' energy: -41.916 flat angles P-C4'-P energy: -37.916 tors. eta vs tors. theta energy: -46.417 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -769.799216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.799216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.399216 (E_RNA) where: Base-Base interactions energy: -427.158 where: short stacking energy: -162.811 Base-Backbone interact. energy: -2.979 local terms energy: -208.262026 where: bonds (distance) C4'-P energy: -44.027 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -40.080 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -48.843 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: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -761.533304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.533304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.933304 (E_RNA) where: Base-Base interactions energy: -420.030 where: short stacking energy: -153.781 Base-Backbone interact. energy: -2.970 local terms energy: -208.933400 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -41.173 flat angles C4'-P-C4' energy: -46.017 flat angles P-C4'-P energy: -31.251 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: 7, replica: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -759.519644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.519644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.119644 (E_RNA) where: Base-Base interactions energy: -423.326 where: short stacking energy: -167.519 Base-Backbone interact. energy: -3.062 local terms energy: -201.731064 where: bonds (distance) C4'-P energy: -38.906 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -42.617 flat angles P-C4'-P energy: -30.852 tors. eta vs tors. theta energy: -44.846 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: 8, replica: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -755.918722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.918722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.518722 (E_RNA) where: Base-Base interactions energy: -416.054 where: short stacking energy: -158.981 Base-Backbone interact. energy: -5.031 local terms energy: -203.433476 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -39.962 flat angles C4'-P-C4' energy: -40.968 flat angles P-C4'-P energy: -35.937 tors. eta vs tors. theta energy: -46.345 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: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -750.851809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.851809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.251809 (E_RNA) where: Base-Base interactions energy: -412.995 where: short stacking energy: -152.827 Base-Backbone interact. energy: -3.354 local terms energy: -204.903053 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -40.581 flat angles C4'-P-C4' energy: -43.665 flat angles P-C4'-P energy: -30.676 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: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -739.214120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.214120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.414120 (E_RNA) where: Base-Base interactions energy: -405.412 where: short stacking energy: -155.821 Base-Backbone interact. energy: -2.997 local terms energy: -203.004515 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -40.809 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -42.844 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: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -776.401341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.401341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.601341 (E_RNA) where: Base-Base interactions energy: -431.276 where: short stacking energy: -166.200 Base-Backbone interact. energy: -3.004 local terms energy: -214.321330 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -42.716 flat angles P-C4'-P energy: -36.361 tors. eta vs tors. theta energy: -45.330 Dist. restrs. and SS energy: -127.800 (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: 196 Temperature: 0.950000 Total energy: -771.205368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.205368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.005368 (E_RNA) where: Base-Base interactions energy: -418.533 where: short stacking energy: -159.922 Base-Backbone interact. energy: -4.238 local terms energy: -215.234884 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -44.025 flat angles P-C4'-P energy: -32.239 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: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -773.524598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.524598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.524598 (E_RNA) where: Base-Base interactions energy: -430.776 where: short stacking energy: -161.540 Base-Backbone interact. energy: -3.889 local terms energy: -212.860009 where: bonds (distance) C4'-P energy: -48.162 bonds (distance) P-C4' energy: -42.467 flat angles C4'-P-C4' energy: -42.637 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -44.552 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -773.623942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.623942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.223942 (E_RNA) where: Base-Base interactions energy: -429.058 where: short stacking energy: -163.248 Base-Backbone interact. energy: -2.976 local terms energy: -210.189120 where: bonds (distance) C4'-P energy: -43.107 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -32.640 tors. eta vs tors. theta energy: -47.155 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: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -769.208198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.208198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.808198 (E_RNA) where: Base-Base interactions energy: -426.929 where: short stacking energy: -167.051 Base-Backbone interact. energy: -2.907 local terms energy: -207.972221 where: bonds (distance) C4'-P energy: -45.492 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -44.769 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -44.823 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: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -771.393813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.393813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.793813 (E_RNA) where: Base-Base interactions energy: -429.298 where: short stacking energy: -165.415 Base-Backbone interact. energy: -2.976 local terms energy: -209.520080 where: bonds (distance) C4'-P energy: -47.284 bonds (distance) P-C4' energy: -40.639 flat angles C4'-P-C4' energy: -40.840 flat angles P-C4'-P energy: -32.799 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: -129.600 (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: 196 Temperature: 1.200000 Total energy: -761.151871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.151871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.151871 (E_RNA) where: Base-Base interactions energy: -433.092 where: short stacking energy: -160.169 Base-Backbone interact. energy: -2.925 local terms energy: -199.134839 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -41.881 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -44.233 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -750.728153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.728153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.328153 (E_RNA) where: Base-Base interactions energy: -410.137 where: short stacking energy: -156.843 Base-Backbone interact. energy: -3.884 local terms energy: -205.307111 where: bonds (distance) C4'-P energy: -42.010 bonds (distance) P-C4' energy: -42.054 flat angles C4'-P-C4' energy: -43.874 flat angles P-C4'-P energy: -30.949 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: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -744.548506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.548506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.748506 (E_RNA) where: Base-Base interactions energy: -409.506 where: short stacking energy: -162.689 Base-Backbone interact. energy: -2.992 local terms energy: -204.250239 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -40.566 flat angles C4'-P-C4' energy: -42.426 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -47.166 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: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -764.020592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.020592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.620592 (E_RNA) where: Base-Base interactions energy: -423.185 where: short stacking energy: -164.330 Base-Backbone interact. energy: -2.258 local terms energy: -207.177141 where: bonds (distance) C4'-P energy: -43.190 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -38.743 flat angles P-C4'-P energy: -32.978 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: -131.400 (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: 197 Temperature: 0.900000 Total energy: -786.047414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.047414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.647414 (E_RNA) where: Base-Base interactions energy: -440.673 where: short stacking energy: -168.925 Base-Backbone interact. energy: -2.665 local terms energy: -211.309642 where: bonds (distance) C4'-P energy: -46.039 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -45.410 flat angles P-C4'-P energy: -30.029 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: -131.400 (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: 197 Temperature: 0.950000 Total energy: -784.745315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.745315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.145315 (E_RNA) where: Base-Base interactions energy: -434.340 where: short stacking energy: -170.060 Base-Backbone interact. energy: -3.526 local terms energy: -217.279697 where: bonds (distance) C4'-P energy: -47.111 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -39.696 flat angles P-C4'-P energy: -35.351 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: -129.600 (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: 197 Temperature: 1.000000 Total energy: -784.496001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.496001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.096001 (E_RNA) where: Base-Base interactions energy: -432.726 where: short stacking energy: -169.760 Base-Backbone interact. energy: -2.959 local terms energy: -217.411633 where: bonds (distance) C4'-P energy: -46.884 bonds (distance) P-C4' energy: -43.511 flat angles C4'-P-C4' energy: -41.796 flat angles P-C4'-P energy: -34.802 tors. eta vs tors. theta energy: -50.419 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: 4, replica: 6 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -768.368358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.368358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.168358 (E_RNA) where: Base-Base interactions energy: -419.054 where: short stacking energy: -159.926 Base-Backbone interact. energy: -2.578 local terms energy: -213.536781 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -45.264 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -48.256 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: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -782.237189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.237189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.037189 (E_RNA) where: Base-Base interactions energy: -433.147 where: short stacking energy: -169.252 Base-Backbone interact. energy: -3.004 local terms energy: -212.885479 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -42.159 flat angles P-C4'-P energy: -34.301 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: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -772.280872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.280872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.880872 (E_RNA) where: Base-Base interactions energy: -426.206 where: short stacking energy: -160.998 Base-Backbone interact. energy: -3.193 local terms energy: -211.481808 where: bonds (distance) C4'-P energy: -44.181 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -44.416 flat angles P-C4'-P energy: -35.652 tors. eta vs tors. theta energy: -47.345 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: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -760.830040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.830040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.230040 (E_RNA) where: Base-Base interactions energy: -418.659 where: short stacking energy: -159.937 Base-Backbone interact. energy: -3.014 local terms energy: -209.557142 where: bonds (distance) C4'-P energy: -44.771 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -44.728 flat angles P-C4'-P energy: -32.460 tors. eta vs tors. theta energy: -45.388 Dist. restrs. and SS energy: -129.600 (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: 197 Temperature: 1.250000 Total energy: -748.669059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.669059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.469059 (E_RNA) where: Base-Base interactions energy: -406.245 where: short stacking energy: -158.124 Base-Backbone interact. energy: -2.758 local terms energy: -206.465315 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -40.933 flat angles P-C4'-P energy: -33.668 tors. eta vs tors. theta energy: -45.159 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -737.731572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.731572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.731572 (E_RNA) where: Base-Base interactions energy: -412.728 where: short stacking energy: -161.762 Base-Backbone interact. energy: -3.401 local terms energy: -195.603523 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -41.245 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -45.213 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -761.398453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.398453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.598453 (E_RNA) where: Base-Base interactions energy: -424.844 where: short stacking energy: -159.362 Base-Backbone interact. energy: -3.004 local terms energy: -205.750156 where: bonds (distance) C4'-P energy: -47.215 bonds (distance) P-C4' energy: -42.439 flat angles C4'-P-C4' energy: -40.403 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -43.400 Dist. restrs. and SS energy: -127.800 (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: 198 Temperature: 0.900000 Total energy: -790.154205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.154205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.954205 (E_RNA) where: Base-Base interactions energy: -438.855 where: short stacking energy: -170.260 Base-Backbone interact. energy: -4.807 local terms energy: -213.292270 where: bonds (distance) C4'-P energy: -43.695 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -41.023 flat angles P-C4'-P energy: -34.102 tors. eta vs tors. theta energy: -50.648 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: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -781.774663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.774663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.374663 (E_RNA) where: Base-Base interactions energy: -431.670 where: short stacking energy: -166.905 Base-Backbone interact. energy: -2.952 local terms energy: -215.752183 where: bonds (distance) C4'-P energy: -43.704 bonds (distance) P-C4' energy: -44.908 flat angles C4'-P-C4' energy: -45.252 flat angles P-C4'-P energy: -34.220 tors. eta vs tors. theta energy: -47.668 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: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -770.580064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.580064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.180064 (E_RNA) where: Base-Base interactions energy: -424.586 where: short stacking energy: -163.463 Base-Backbone interact. energy: -2.853 local terms energy: -211.740794 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -42.750 flat angles C4'-P-C4' energy: -43.551 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: -131.400 (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: 198 Temperature: 1.050000 Total energy: -773.515694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.515694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.115694 (E_RNA) where: Base-Base interactions energy: -426.028 where: short stacking energy: -167.624 Base-Backbone interact. energy: -2.973 local terms energy: -213.114766 where: bonds (distance) C4'-P energy: -45.923 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -45.001 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -51.866 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: 5, replica: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -783.065267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.065267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.665267 (E_RNA) where: Base-Base interactions energy: -433.843 where: short stacking energy: -169.161 Base-Backbone interact. energy: -3.029 local terms energy: -214.793631 where: bonds (distance) C4'-P energy: -46.200 bonds (distance) P-C4' energy: -42.934 flat angles C4'-P-C4' energy: -43.157 flat angles P-C4'-P energy: -33.531 tors. eta vs tors. theta energy: -48.971 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: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -766.752635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.752635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.352635 (E_RNA) where: Base-Base interactions energy: -420.218 where: short stacking energy: -161.788 Base-Backbone interact. energy: -2.918 local terms energy: -212.215834 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -46.068 flat angles P-C4'-P energy: -31.124 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: 7, replica: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -768.325938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.325938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.725938 (E_RNA) where: Base-Base interactions energy: -418.979 where: short stacking energy: -162.524 Base-Backbone interact. energy: -3.110 local terms energy: -216.636624 where: bonds (distance) C4'-P energy: -47.099 bonds (distance) P-C4' energy: -42.446 flat angles C4'-P-C4' energy: -45.941 flat angles P-C4'-P energy: -34.549 tors. eta vs tors. theta energy: -46.601 Dist. restrs. and SS energy: -129.600 (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: 198 Temperature: 1.250000 Total energy: -765.873821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.873821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.273821 (E_RNA) where: Base-Base interactions energy: -419.929 where: short stacking energy: -161.905 Base-Backbone interact. energy: -3.921 local terms energy: -212.423527 where: bonds (distance) C4'-P energy: -44.889 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -44.052 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: -129.600 (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: 198 Temperature: 1.300000 Total energy: -761.700872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.700872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.300872 (E_RNA) where: Base-Base interactions energy: -426.333 where: short stacking energy: -165.367 Base-Backbone interact. energy: -3.380 local terms energy: -200.587646 where: bonds (distance) C4'-P energy: -38.178 bonds (distance) P-C4' energy: -39.525 flat angles C4'-P-C4' energy: -44.131 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -46.190 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: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -741.122738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.122738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.322738 (E_RNA) where: Base-Base interactions energy: -404.898 where: short stacking energy: -147.049 Base-Backbone interact. energy: -3.377 local terms energy: -205.048384 where: bonds (distance) C4'-P energy: -43.228 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -44.586 flat angles P-C4'-P energy: -33.890 tors. eta vs tors. theta energy: -39.281 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: 1, replica: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -788.620235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.620235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.220235 (E_RNA) where: Base-Base interactions energy: -434.930 where: short stacking energy: -169.739 Base-Backbone interact. energy: -4.726 local terms energy: -217.564702 where: bonds (distance) C4'-P energy: -47.870 bonds (distance) P-C4' energy: -42.957 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -49.708 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: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -771.403087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.403087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.003087 (E_RNA) where: Base-Base interactions energy: -423.335 where: short stacking energy: -162.526 Base-Backbone interact. energy: -4.164 local terms energy: -212.503491 where: bonds (distance) C4'-P energy: -42.227 bonds (distance) P-C4' energy: -44.421 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -33.175 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: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -777.638153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.638153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.238153 (E_RNA) where: Base-Base interactions energy: -429.291 where: short stacking energy: -170.051 Base-Backbone interact. energy: -2.037 local terms energy: -214.910797 where: bonds (distance) C4'-P energy: -47.389 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -41.595 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: -131.400 (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: 199 Temperature: 1.050000 Total energy: -767.968153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.968153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.368153 (E_RNA) where: Base-Base interactions energy: -418.772 where: short stacking energy: -159.650 Base-Backbone interact. energy: -3.061 local terms energy: -216.534986 where: bonds (distance) C4'-P energy: -47.112 bonds (distance) P-C4' energy: -43.436 flat angles C4'-P-C4' energy: -43.027 flat angles P-C4'-P energy: -35.358 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: -129.600 (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: 199 Temperature: 1.100000 Total energy: -779.063950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.063950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.863950 (E_RNA) where: Base-Base interactions energy: -426.413 where: short stacking energy: -172.107 Base-Backbone interact. energy: -2.991 local terms energy: -216.460431 where: bonds (distance) C4'-P energy: -45.902 bonds (distance) P-C4' energy: -43.048 flat angles C4'-P-C4' energy: -43.425 flat angles P-C4'-P energy: -33.721 tors. eta vs tors. theta energy: -50.363 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: 6, replica: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -772.061679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.061679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.461679 (E_RNA) where: Base-Base interactions energy: -424.586 where: short stacking energy: -164.719 Base-Backbone interact. energy: -3.118 local terms energy: -214.757714 where: bonds (distance) C4'-P energy: -46.502 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -42.992 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: -129.600 (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: 199 Temperature: 1.200000 Total energy: -761.438775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.438775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.038775 (E_RNA) where: Base-Base interactions energy: -413.985 where: short stacking energy: -157.335 Base-Backbone interact. energy: -2.979 local terms energy: -213.074501 where: bonds (distance) C4'-P energy: -45.910 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -34.249 tors. eta vs tors. theta energy: -46.279 Dist. restrs. and SS energy: -131.400 (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: 199 Temperature: 1.250000 Total energy: -770.362846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.362846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.962846 (E_RNA) where: Base-Base interactions energy: -425.823 where: short stacking energy: -167.009 Base-Backbone interact. energy: -4.714 local terms energy: -208.426403 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -44.278 flat angles P-C4'-P energy: -33.565 tors. eta vs tors. theta energy: -43.527 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: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -751.470369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.470369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.070369 (E_RNA) where: Base-Base interactions energy: -411.289 where: short stacking energy: -150.174 Base-Backbone interact. energy: -3.395 local terms energy: -205.386636 where: bonds (distance) C4'-P energy: -44.657 bonds (distance) P-C4' energy: -44.384 flat angles C4'-P-C4' energy: -41.326 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -44.088 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: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -749.438234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.438234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.638234 (E_RNA) where: Base-Base interactions energy: -417.177 where: short stacking energy: -157.419 Base-Backbone interact. energy: -3.604 local terms energy: -200.857315 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -39.900 flat angles C4'-P-C4' energy: -42.370 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -42.703 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: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -781.048097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.048097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.848097 (E_RNA) where: Base-Base interactions energy: -430.896 where: short stacking energy: -167.454 Base-Backbone interact. energy: -2.923 local terms energy: -214.029814 where: bonds (distance) C4'-P energy: -46.697 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -43.554 flat angles P-C4'-P energy: -32.070 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: 2, replica: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -778.663916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.663916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.463916 (E_RNA) where: Base-Base interactions energy: -434.887 where: short stacking energy: -167.890 Base-Backbone interact. energy: -2.998 local terms energy: -207.578986 where: bonds (distance) C4'-P energy: -40.052 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -45.061 flat angles P-C4'-P energy: -32.714 tors. eta vs tors. theta energy: -45.917 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: 3, replica: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -775.920082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.920082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.920082 (E_RNA) where: Base-Base interactions energy: -434.697 where: short stacking energy: -162.065 Base-Backbone interact. energy: -3.217 local terms energy: -212.005605 where: bonds (distance) C4'-P energy: -44.942 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -44.810 flat angles P-C4'-P energy: -32.561 tors. eta vs tors. theta energy: -46.014 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -781.276351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.276351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.876351 (E_RNA) where: Base-Base interactions energy: -434.211 where: short stacking energy: -169.137 Base-Backbone interact. energy: -2.945 local terms energy: -212.720398 where: bonds (distance) C4'-P energy: -46.109 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -40.127 flat angles P-C4'-P energy: -35.674 tors. eta vs tors. theta energy: -47.206 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: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -765.967471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.967471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.567471 (E_RNA) where: Base-Base interactions energy: -419.371 where: short stacking energy: -163.981 Base-Backbone interact. energy: -2.983 local terms energy: -212.213209 where: bonds (distance) C4'-P energy: -46.059 bonds (distance) P-C4' energy: -40.405 flat angles C4'-P-C4' energy: -44.360 flat angles P-C4'-P energy: -35.909 tors. eta vs tors. theta energy: -45.480 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: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -772.718026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.718026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.918026 (E_RNA) where: Base-Base interactions energy: -427.486 where: short stacking energy: -164.064 Base-Backbone interact. energy: -2.955 local terms energy: -214.476704 where: bonds (distance) C4'-P energy: -44.301 bonds (distance) P-C4' energy: -42.946 flat angles C4'-P-C4' energy: -45.557 flat angles P-C4'-P energy: -34.687 tors. eta vs tors. theta energy: -46.986 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: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -765.094001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.094001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.694001 (E_RNA) where: Base-Base interactions energy: -426.164 where: short stacking energy: -166.617 Base-Backbone interact. energy: -3.124 local terms energy: -204.405572 where: bonds (distance) C4'-P energy: -43.237 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -38.696 flat angles P-C4'-P energy: -31.913 tors. eta vs tors. theta energy: -46.285 Dist. restrs. and SS energy: -131.400 (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: 200 Temperature: 1.250000 Total energy: -752.351665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.351665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.151665 (E_RNA) where: Base-Base interactions energy: -407.004 where: short stacking energy: -149.718 Base-Backbone interact. energy: -3.012 local terms energy: -209.136272 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -45.206 flat angles C4'-P-C4' energy: -41.263 flat angles P-C4'-P energy: -33.104 tors. eta vs tors. theta energy: -42.585 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: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -760.847658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.847658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.247658 (E_RNA) where: Base-Base interactions energy: -413.581 where: short stacking energy: -164.912 Base-Backbone interact. energy: -3.417 local terms energy: -214.249964 where: bonds (distance) C4'-P energy: -45.328 bonds (distance) P-C4' energy: -42.541 flat angles C4'-P-C4' energy: -45.811 flat angles P-C4'-P energy: -34.824 tors. eta vs tors. theta energy: -45.747 Dist. restrs. and SS energy: -129.600 (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: 200 Temperature: 1.350000 Total energy: -749.168509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.168509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.968509 (E_RNA) where: Base-Base interactions energy: -409.930 where: short stacking energy: -161.028 Base-Backbone interact. energy: -4.315 local terms energy: -201.723519 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -36.598 flat angles C4'-P-C4' energy: -39.989 flat angles P-C4'-P energy: -34.111 tors. eta vs tors. theta energy: -45.864 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: 1, replica: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -785.136401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.136401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.936401 (E_RNA) where: Base-Base interactions energy: -433.885 where: short stacking energy: -165.212 Base-Backbone interact. energy: -2.382 local terms energy: -215.668419 where: bonds (distance) C4'-P energy: -47.736 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -43.770 flat angles P-C4'-P energy: -34.787 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: 2, replica: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -777.288764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.288764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.288764 (E_RNA) where: Base-Base interactions energy: -431.045 where: short stacking energy: -167.021 Base-Backbone interact. energy: -3.310 local terms energy: -216.933340 where: bonds (distance) C4'-P energy: -47.086 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -44.830 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -49.952 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: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -776.837592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.837592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.637592 (E_RNA) where: Base-Base interactions energy: -433.455 where: short stacking energy: -168.165 Base-Backbone interact. energy: -2.940 local terms energy: -207.241903 where: bonds (distance) C4'-P energy: -44.520 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -39.567 flat angles P-C4'-P energy: -32.782 tors. eta vs tors. theta energy: -48.157 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: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -770.725758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.725758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.125758 (E_RNA) where: Base-Base interactions energy: -423.070 where: short stacking energy: -162.034 Base-Backbone interact. energy: -3.346 local terms energy: -214.710098 where: bonds (distance) C4'-P energy: -47.309 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -44.484 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: -46.756 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: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -770.939309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.939309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.939309 (E_RNA) where: Base-Base interactions energy: -431.945 where: short stacking energy: -163.654 Base-Backbone interact. energy: -3.221 local terms energy: -209.773240 where: bonds (distance) C4'-P energy: -45.783 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -45.412 flat angles P-C4'-P energy: -32.861 tors. eta vs tors. theta energy: -41.443 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -762.390838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.390838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.990838 (E_RNA) where: Base-Base interactions energy: -414.767 where: short stacking energy: -162.656 Base-Backbone interact. energy: -3.877 local terms energy: -212.347668 where: bonds (distance) C4'-P energy: -43.386 bonds (distance) P-C4' energy: -44.775 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -31.678 tors. eta vs tors. theta energy: -49.412 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: 7, replica: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -761.734633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.734633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.934633 (E_RNA) where: Base-Base interactions energy: -421.070 where: short stacking energy: -161.856 Base-Backbone interact. energy: -3.081 local terms energy: -209.783246 where: bonds (distance) C4'-P energy: -41.473 bonds (distance) P-C4' energy: -42.281 flat angles C4'-P-C4' energy: -42.306 flat angles P-C4'-P energy: -34.439 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: -127.800 (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: 201 Temperature: 1.250000 Total energy: -764.739986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.739986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.139986 (E_RNA) where: Base-Base interactions energy: -425.112 where: short stacking energy: -158.217 Base-Backbone interact. energy: -3.284 local terms energy: -206.743905 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -43.592 flat angles C4'-P-C4' energy: -43.749 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: -129.600 (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: 201 Temperature: 1.300000 Total energy: -762.728140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.728140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.728140 (E_RNA) where: Base-Base interactions energy: -429.277 where: short stacking energy: -165.763 Base-Backbone interact. energy: -4.155 local terms energy: -203.296681 where: bonds (distance) C4'-P energy: -40.707 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -747.915769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.915769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.115769 (E_RNA) where: Base-Base interactions energy: -417.590 where: short stacking energy: -157.209 Base-Backbone interact. energy: -3.179 local terms energy: -199.346025 where: bonds (distance) C4'-P energy: -46.711 bonds (distance) P-C4' energy: -42.111 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -44.200 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: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -777.972082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.972082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.972082 (E_RNA) where: Base-Base interactions energy: -429.471 where: short stacking energy: -166.982 Base-Backbone interact. energy: -3.329 local terms energy: -219.172409 where: bonds (distance) C4'-P energy: -47.317 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -43.495 flat angles P-C4'-P energy: -34.960 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -775.016031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.016031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.816031 (E_RNA) where: Base-Base interactions energy: -430.910 where: short stacking energy: -165.810 Base-Backbone interact. energy: -2.252 local terms energy: -208.654451 where: bonds (distance) C4'-P energy: -45.532 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -41.769 flat angles P-C4'-P energy: -35.047 tors. eta vs tors. theta energy: -41.842 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: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -775.701588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.701588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.501588 (E_RNA) where: Base-Base interactions energy: -425.275 where: short stacking energy: -166.698 Base-Backbone interact. energy: -2.963 local terms energy: -214.263554 where: bonds (distance) C4'-P energy: -46.482 bonds (distance) P-C4' energy: -45.455 flat angles C4'-P-C4' energy: -43.445 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: -48.306 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: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -776.285106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.285106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.085106 (E_RNA) where: Base-Base interactions energy: -435.622 where: short stacking energy: -170.680 Base-Backbone interact. energy: -3.237 local terms energy: -204.225820 where: bonds (distance) C4'-P energy: -43.804 bonds (distance) P-C4' energy: -40.020 flat angles C4'-P-C4' energy: -42.562 flat angles P-C4'-P energy: -31.675 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: 5, replica: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -773.132237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.132237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.132237 (E_RNA) where: Base-Base interactions energy: -435.387 where: short stacking energy: -163.486 Base-Backbone interact. energy: -2.939 local terms energy: -208.805391 where: bonds (distance) C4'-P energy: -45.042 bonds (distance) P-C4' energy: -39.949 flat angles C4'-P-C4' energy: -44.088 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -47.255 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: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -765.262612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.262612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.062612 (E_RNA) where: Base-Base interactions energy: -423.674 where: short stacking energy: -158.564 Base-Backbone interact. energy: -2.100 local terms energy: -206.289464 where: bonds (distance) C4'-P energy: -45.992 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -40.237 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -45.141 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: 7, replica: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -749.000212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.000212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.200212 (E_RNA) where: Base-Base interactions energy: -410.199 where: short stacking energy: -161.018 Base-Backbone interact. energy: -3.234 local terms energy: -207.767510 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -42.091 flat angles C4'-P-C4' energy: -42.804 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -46.375 Dist. restrs. and SS energy: -127.800 (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: 202 Temperature: 1.250000 Total energy: -744.634206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.634206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.634206 (E_RNA) where: Base-Base interactions energy: -407.587 where: short stacking energy: -159.661 Base-Backbone interact. energy: -2.980 local terms energy: -208.067754 where: bonds (distance) C4'-P energy: -46.888 bonds (distance) P-C4' energy: -38.959 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -757.941155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.941155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.941155 (E_RNA) where: Base-Base interactions energy: -421.914 where: short stacking energy: -159.188 Base-Backbone interact. energy: -3.012 local terms energy: -207.014638 where: bonds (distance) C4'-P energy: -38.909 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -42.426 flat angles P-C4'-P energy: -33.683 tors. eta vs tors. theta energy: -47.035 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -745.199598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.199598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.399598 (E_RNA) where: Base-Base interactions energy: -413.087 where: short stacking energy: -158.555 Base-Backbone interact. energy: -1.642 local terms energy: -202.670292 where: bonds (distance) C4'-P energy: -46.332 bonds (distance) P-C4' energy: -42.934 flat angles C4'-P-C4' energy: -38.405 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -44.435 Dist. restrs. and SS energy: -127.800 (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: 203 Temperature: 0.900000 Total energy: -784.080505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.080505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.080506 (E_RNA) where: Base-Base interactions energy: -442.151 where: short stacking energy: -168.139 Base-Backbone interact. energy: -2.999 local terms energy: -212.930613 where: bonds (distance) C4'-P energy: -44.623 bonds (distance) P-C4' energy: -42.442 flat angles C4'-P-C4' energy: -43.287 flat angles P-C4'-P energy: -33.383 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -780.027086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.027086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.627086 (E_RNA) where: Base-Base interactions energy: -434.174 where: short stacking energy: -166.911 Base-Backbone interact. energy: -3.029 local terms energy: -211.424244 where: bonds (distance) C4'-P energy: -44.089 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -44.563 flat angles P-C4'-P energy: -32.504 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: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -776.929852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.929852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.529852 (E_RNA) where: Base-Base interactions energy: -428.437 where: short stacking energy: -167.423 Base-Backbone interact. energy: -2.993 local terms energy: -214.100439 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -45.653 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -34.057 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: 4, replica: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -773.205756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.205756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.605756 (E_RNA) where: Base-Base interactions energy: -433.658 where: short stacking energy: -167.748 Base-Backbone interact. energy: -2.968 local terms energy: -206.979539 where: bonds (distance) C4'-P energy: -41.725 bonds (distance) P-C4' energy: -40.583 flat angles C4'-P-C4' energy: -43.734 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: -129.600 (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: 203 Temperature: 1.100000 Total energy: -763.702826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.702826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.302826 (E_RNA) where: Base-Base interactions energy: -414.758 where: short stacking energy: -162.033 Base-Backbone interact. energy: -3.052 local terms energy: -214.492854 where: bonds (distance) C4'-P energy: -46.473 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -44.037 flat angles P-C4'-P energy: -33.968 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: -131.400 (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: 203 Temperature: 1.150000 Total energy: -740.754578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.754578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.754578 (E_RNA) where: Base-Base interactions energy: -406.700 where: short stacking energy: -152.597 Base-Backbone interact. energy: -2.324 local terms energy: -205.731376 where: bonds (distance) C4'-P energy: -46.130 bonds (distance) P-C4' energy: -40.821 flat angles C4'-P-C4' energy: -43.772 flat angles P-C4'-P energy: -33.526 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: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -767.161842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.161842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.361842 (E_RNA) where: Base-Base interactions energy: -428.544 where: short stacking energy: -165.820 Base-Backbone interact. energy: -0.157 local terms energy: -210.660546 where: bonds (distance) C4'-P energy: -47.509 bonds (distance) P-C4' energy: -41.314 flat angles C4'-P-C4' energy: -45.222 flat angles P-C4'-P energy: -31.152 tors. eta vs tors. theta energy: -45.463 Dist. restrs. and SS energy: -127.800 (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: -752.020872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.020872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.620872 (E_RNA) where: Base-Base interactions energy: -413.484 where: short stacking energy: -160.505 Base-Backbone interact. energy: -3.444 local terms energy: -203.692342 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -41.840 flat angles C4'-P-C4' energy: -37.606 flat angles P-C4'-P energy: -32.935 tors. eta vs tors. theta energy: -44.792 Dist. restrs. and SS energy: -131.400 (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: 203 Temperature: 1.300000 Total energy: -752.707763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.707763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.307763 (E_RNA) where: Base-Base interactions energy: -418.342 where: short stacking energy: -157.930 Base-Backbone interact. energy: -3.026 local terms energy: -199.939324 where: bonds (distance) C4'-P energy: -46.682 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -43.941 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -42.498 Dist. restrs. and SS energy: -131.400 (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: 203 Temperature: 1.350000 Total energy: -754.146777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.146777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.346777 (E_RNA) where: Base-Base interactions energy: -421.905 where: short stacking energy: -166.362 Base-Backbone interact. energy: -2.726 local terms energy: -201.715842 where: bonds (distance) C4'-P energy: -40.976 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -42.600 flat angles P-C4'-P energy: -32.013 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: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -781.681315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.681315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.681315 (E_RNA) where: Base-Base interactions energy: -439.071 where: short stacking energy: -161.930 Base-Backbone interact. energy: -4.111 local terms energy: -212.499603 where: bonds (distance) C4'-P energy: -46.336 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -43.832 flat angles P-C4'-P energy: -32.329 tors. eta vs tors. theta energy: -45.771 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -786.942703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.942703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.542703 (E_RNA) where: Base-Base interactions energy: -436.999 where: short stacking energy: -172.676 Base-Backbone interact. energy: -2.966 local terms energy: -215.577685 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -42.548 flat angles P-C4'-P energy: -33.029 tors. eta vs tors. theta energy: -49.622 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: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -771.600040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.600040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.000040 (E_RNA) where: Base-Base interactions energy: -420.266 where: short stacking energy: -158.815 Base-Backbone interact. energy: -3.073 local terms energy: -218.660996 where: bonds (distance) C4'-P energy: -47.115 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -42.578 flat angles P-C4'-P energy: -34.780 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: -129.600 (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: 204 Temperature: 1.050000 Total energy: -767.382833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.382833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.982833 (E_RNA) where: Base-Base interactions energy: -425.924 where: short stacking energy: -157.081 Base-Backbone interact. energy: -3.192 local terms energy: -206.866566 where: bonds (distance) C4'-P energy: -45.819 bonds (distance) P-C4' energy: -41.770 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -44.220 Dist. restrs. and SS energy: -131.400 (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: 204 Temperature: 1.100000 Total energy: -759.303214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.303214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.303214 (E_RNA) where: Base-Base interactions energy: -418.246 where: short stacking energy: -162.936 Base-Backbone interact. energy: -2.950 local terms energy: -212.107879 where: bonds (distance) C4'-P energy: -45.327 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -48.053 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: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -743.014583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.014583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.014583 (E_RNA) where: Base-Base interactions energy: -409.160 where: short stacking energy: -155.839 Base-Backbone interact. energy: -2.580 local terms energy: -205.274603 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -43.353 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -764.037115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.037115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.837115 (E_RNA) where: Base-Base interactions energy: -421.739 where: short stacking energy: -162.358 Base-Backbone interact. energy: -3.028 local terms energy: -206.069958 where: bonds (distance) C4'-P energy: -41.112 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -41.058 flat angles P-C4'-P energy: -33.508 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: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -752.461650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.461650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.061650 (E_RNA) where: Base-Base interactions energy: -406.149 where: short stacking energy: -158.505 Base-Backbone interact. energy: -2.946 local terms energy: -211.965924 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -43.228 flat angles C4'-P-C4' energy: -45.890 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -44.975 Dist. restrs. and SS energy: -131.400 (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: 204 Temperature: 1.300000 Total energy: -750.001583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.001583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.201583 (E_RNA) where: Base-Base interactions energy: -412.720 where: short stacking energy: -164.568 Base-Backbone interact. energy: -2.998 local terms energy: -206.484415 where: bonds (distance) C4'-P energy: -44.947 bonds (distance) P-C4' energy: -42.161 flat angles C4'-P-C4' energy: -40.684 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: -127.800 (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: 204 Temperature: 1.350000 Total energy: -741.512915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.512915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.912915 (E_RNA) where: Base-Base interactions energy: -408.886 where: short stacking energy: -147.671 Base-Backbone interact. energy: -3.468 local terms energy: -199.557936 where: bonds (distance) C4'-P energy: -40.496 bonds (distance) P-C4' energy: -41.552 flat angles C4'-P-C4' energy: -43.176 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -44.187 Dist. restrs. and SS energy: -129.600 (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: 205 Temperature: 0.900000 Total energy: -770.861567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.861567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.861567 (E_RNA) where: Base-Base interactions energy: -429.829 where: short stacking energy: -163.462 Base-Backbone interact. energy: -2.977 local terms energy: -212.054987 where: bonds (distance) C4'-P energy: -46.959 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -44.394 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -785.674786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.674786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.274786 (E_RNA) where: Base-Base interactions energy: -435.341 where: short stacking energy: -175.955 Base-Backbone interact. energy: -2.375 local terms energy: -216.558752 where: bonds (distance) C4'-P energy: -43.116 bonds (distance) P-C4' energy: -44.645 flat angles C4'-P-C4' energy: -44.712 flat angles P-C4'-P energy: -34.675 tors. eta vs tors. theta energy: -49.411 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: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -775.415813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.415813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.015813 (E_RNA) where: Base-Base interactions energy: -424.521 where: short stacking energy: -169.153 Base-Backbone interact. energy: -2.931 local terms energy: -216.563771 where: bonds (distance) C4'-P energy: -48.791 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -43.826 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: -45.648 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: 4, replica: 9 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -761.557097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.557097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.957097 (E_RNA) where: Base-Base interactions energy: -418.805 where: short stacking energy: -163.850 Base-Backbone interact. energy: -3.117 local terms energy: -210.034736 where: bonds (distance) C4'-P energy: -46.544 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -42.131 flat angles P-C4'-P energy: -33.859 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: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -761.988385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.988385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.588385 (E_RNA) where: Base-Base interactions energy: -420.053 where: short stacking energy: -159.106 Base-Backbone interact. energy: -3.493 local terms energy: -207.042723 where: bonds (distance) C4'-P energy: -45.765 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -41.824 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: -131.400 (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: 205 Temperature: 1.150000 Total energy: -756.085895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.085895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.685895 (E_RNA) where: Base-Base interactions energy: -420.773 where: short stacking energy: -159.004 Base-Backbone interact. energy: -2.933 local terms energy: -200.980117 where: bonds (distance) C4'-P energy: -40.810 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -41.102 flat angles P-C4'-P energy: -30.307 tors. eta vs tors. theta energy: -45.849 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: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -744.430968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.430968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.830968 (E_RNA) where: Base-Base interactions energy: -411.576 where: short stacking energy: -155.405 Base-Backbone interact. energy: -2.907 local terms energy: -200.347785 where: bonds (distance) C4'-P energy: -39.614 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -43.272 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -44.613 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -749.982154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.982154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.982154 (E_RNA) where: Base-Base interactions energy: -413.955 where: short stacking energy: -161.333 Base-Backbone interact. energy: -2.857 local terms energy: -207.169734 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -40.484 flat angles P-C4'-P energy: -29.990 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -743.055909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.055909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.655909 (E_RNA) where: Base-Base interactions energy: -401.482 where: short stacking energy: -161.066 Base-Backbone interact. energy: -2.861 local terms energy: -207.313558 where: bonds (distance) C4'-P energy: -43.740 bonds (distance) P-C4' energy: -43.887 flat angles C4'-P-C4' energy: -46.045 flat angles P-C4'-P energy: -30.519 tors. eta vs tors. theta energy: -43.122 Dist. restrs. and SS energy: -131.400 (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: 205 Temperature: 1.350000 Total energy: -723.632909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.632909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.632909 (E_RNA) where: Base-Base interactions energy: -395.533 where: short stacking energy: -157.537 Base-Backbone interact. energy: -2.335 local terms energy: -199.765061 where: bonds (distance) C4'-P energy: -39.975 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -43.371 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -43.360 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -786.735136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.735136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.135136 (E_RNA) where: Base-Base interactions energy: -438.237 where: short stacking energy: -171.130 Base-Backbone interact. energy: -2.884 local terms energy: -216.014949 where: bonds (distance) C4'-P energy: -44.118 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -43.147 flat angles P-C4'-P energy: -32.945 tors. eta vs tors. theta energy: -49.884 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: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -771.666174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.666174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.666174 (E_RNA) where: Base-Base interactions energy: -433.860 where: short stacking energy: -164.277 Base-Backbone interact. energy: -3.370 local terms energy: -208.436606 where: bonds (distance) C4'-P energy: -48.046 bonds (distance) P-C4' energy: -43.101 flat angles C4'-P-C4' energy: -42.154 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -775.173024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.173024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.973024 (E_RNA) where: Base-Base interactions energy: -429.934 where: short stacking energy: -168.976 Base-Backbone interact. energy: -3.196 local terms energy: -208.843031 where: bonds (distance) C4'-P energy: -46.200 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -44.191 flat angles P-C4'-P energy: -28.958 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: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -777.630339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.630339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.430339 (E_RNA) where: Base-Base interactions energy: -430.003 where: short stacking energy: -160.979 Base-Backbone interact. energy: -3.498 local terms energy: -210.930031 where: bonds (distance) C4'-P energy: -47.906 bonds (distance) P-C4' energy: -39.170 flat angles C4'-P-C4' energy: -43.419 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: -133.200 (S_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: -774.039231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.039231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.239231 (E_RNA) where: Base-Base interactions energy: -430.036 where: short stacking energy: -160.264 Base-Backbone interact. energy: -3.102 local terms energy: -213.100656 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -45.349 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: -43.915 Dist. restrs. and SS energy: -127.800 (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: 206 Temperature: 1.150000 Total energy: -764.517393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.517393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.917393 (E_RNA) where: Base-Base interactions energy: -426.331 where: short stacking energy: -160.470 Base-Backbone interact. energy: -3.265 local terms energy: -205.321329 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -44.035 flat angles C4'-P-C4' energy: -42.277 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -46.224 Dist. restrs. and SS energy: -129.600 (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: 206 Temperature: 1.200000 Total energy: -747.933431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.933431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.933431 (E_RNA) where: Base-Base interactions energy: -408.905 where: short stacking energy: -162.713 Base-Backbone interact. energy: -3.053 local terms energy: -209.975623 where: bonds (distance) C4'-P energy: -44.101 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -42.125 flat angles P-C4'-P energy: -34.672 tors. eta vs tors. theta energy: -46.026 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -762.642340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.642340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.042340 (E_RNA) where: Base-Base interactions energy: -419.783 where: short stacking energy: -168.101 Base-Backbone interact. energy: -3.132 local terms energy: -210.127870 where: bonds (distance) C4'-P energy: -44.413 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -42.865 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: -129.600 (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: 206 Temperature: 1.300000 Total energy: -743.837330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.837330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.237330 (E_RNA) where: Base-Base interactions energy: -400.711 where: short stacking energy: -150.481 Base-Backbone interact. energy: -3.059 local terms energy: -210.466868 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -45.146 flat angles P-C4'-P energy: -33.609 tors. eta vs tors. theta energy: -44.007 Dist. restrs. and SS energy: -129.600 (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: 206 Temperature: 1.350000 Total energy: -754.072627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.072627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.472627 (E_RNA) where: Base-Base interactions energy: -422.922 where: short stacking energy: -160.098 Base-Backbone interact. energy: -3.099 local terms energy: -198.450966 where: bonds (distance) C4'-P energy: -42.922 bonds (distance) P-C4' energy: -40.551 flat angles C4'-P-C4' energy: -40.802 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -43.956 Dist. restrs. and SS energy: -129.600 (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: 207 Temperature: 0.900000 Total energy: -788.025179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.025179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.625179 (E_RNA) where: Base-Base interactions energy: -436.520 where: short stacking energy: -171.339 Base-Backbone interact. energy: -3.291 local terms energy: -216.813572 where: bonds (distance) C4'-P energy: -45.633 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -41.194 flat angles P-C4'-P energy: -34.848 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: -131.400 (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: 207 Temperature: 0.950000 Total energy: -777.165759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.165759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.165759 (E_RNA) where: Base-Base interactions energy: -433.681 where: short stacking energy: -168.857 Base-Backbone interact. energy: -3.054 local terms energy: -214.430408 where: bonds (distance) C4'-P energy: -45.828 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -41.751 flat angles P-C4'-P energy: -34.324 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -774.612111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.612111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.212111 (E_RNA) where: Base-Base interactions energy: -430.325 where: short stacking energy: -168.103 Base-Backbone interact. energy: -2.931 local terms energy: -209.955827 where: bonds (distance) C4'-P energy: -42.877 bonds (distance) P-C4' energy: -42.020 flat angles C4'-P-C4' energy: -46.035 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: -131.400 (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: 207 Temperature: 1.050000 Total energy: -775.102759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.102759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.502759 (E_RNA) where: Base-Base interactions energy: -433.495 where: short stacking energy: -170.175 Base-Backbone interact. energy: -2.947 local terms energy: -209.060747 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -43.400 flat angles C4'-P-C4' energy: -44.139 flat angles P-C4'-P energy: -32.845 tors. eta vs tors. theta energy: -47.237 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: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -766.998169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.998169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.398169 (E_RNA) where: Base-Base interactions energy: -425.345 where: short stacking energy: -164.135 Base-Backbone interact. energy: -3.133 local terms energy: -208.920290 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -40.344 flat angles C4'-P-C4' energy: -41.328 flat angles P-C4'-P energy: -32.748 tors. eta vs tors. theta energy: -49.153 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: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -765.955614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.955614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.755614 (E_RNA) where: Base-Base interactions energy: -423.340 where: short stacking energy: -160.694 Base-Backbone interact. energy: -3.056 local terms energy: -206.359294 where: bonds (distance) C4'-P energy: -44.474 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -42.545 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: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -765.848934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.848934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.048934 (E_RNA) where: Base-Base interactions energy: -425.639 where: short stacking energy: -157.814 Base-Backbone interact. energy: -3.681 local terms energy: -208.729094 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -44.796 flat angles P-C4'-P energy: -32.509 tors. eta vs tors. theta energy: -45.824 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: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -758.417918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.417918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.617918 (E_RNA) where: Base-Base interactions energy: -415.139 where: short stacking energy: -160.492 Base-Backbone interact. energy: -2.988 local terms energy: -212.491551 where: bonds (distance) C4'-P energy: -42.110 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -44.122 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -47.613 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: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -754.777300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.777300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.777300 (E_RNA) where: Base-Base interactions energy: -417.799 where: short stacking energy: -164.614 Base-Backbone interact. energy: -2.914 local terms energy: -208.065110 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -40.901 flat angles P-C4'-P energy: -31.795 tors. eta vs tors. theta energy: -46.615 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -750.403062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.403062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.603062 (E_RNA) where: Base-Base interactions energy: -414.579 where: short stacking energy: -163.562 Base-Backbone interact. energy: -2.937 local terms energy: -205.086916 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -41.537 flat angles P-C4'-P energy: -33.473 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: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -781.354126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.354126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.354126 (E_RNA) where: Base-Base interactions energy: -437.061 where: short stacking energy: -168.719 Base-Backbone interact. energy: -3.095 local terms energy: -215.198361 where: bonds (distance) C4'-P energy: -44.225 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -42.883 flat angles P-C4'-P energy: -34.556 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -779.906400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.906400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.906400 (E_RNA) where: Base-Base interactions energy: -433.652 where: short stacking energy: -173.278 Base-Backbone interact. energy: -3.966 local terms energy: -216.288714 where: bonds (distance) C4'-P energy: -47.299 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -42.142 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -781.493028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.493028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.093028 (E_RNA) where: Base-Base interactions energy: -437.272 where: short stacking energy: -176.803 Base-Backbone interact. energy: -2.941 local terms energy: -209.880308 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -41.428 flat angles C4'-P-C4' energy: -41.258 flat angles P-C4'-P energy: -33.755 tors. eta vs tors. theta energy: -49.201 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: 4, replica: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -775.990105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.990105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.590105 (E_RNA) where: Base-Base interactions energy: -428.546 where: short stacking energy: -164.094 Base-Backbone interact. energy: -2.940 local terms energy: -213.103338 where: bonds (distance) C4'-P energy: -47.674 bonds (distance) P-C4' energy: -41.802 flat angles C4'-P-C4' energy: -41.732 flat angles P-C4'-P energy: -34.954 tors. eta vs tors. theta energy: -46.942 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: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -765.624251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.624251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.424251 (E_RNA) where: Base-Base interactions energy: -417.304 where: short stacking energy: -160.044 Base-Backbone interact. energy: -3.094 local terms energy: -212.027181 where: bonds (distance) C4'-P energy: -46.472 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -39.676 flat angles P-C4'-P energy: -32.035 tors. eta vs tors. theta energy: -51.154 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: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -762.328901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.328901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.728901 (E_RNA) where: Base-Base interactions energy: -416.389 where: short stacking energy: -157.046 Base-Backbone interact. energy: -2.940 local terms energy: -213.399979 where: bonds (distance) C4'-P energy: -47.803 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -43.171 flat angles P-C4'-P energy: -34.395 tors. eta vs tors. theta energy: -46.256 Dist. restrs. and SS energy: -129.600 (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: 208 Temperature: 1.200000 Total energy: -775.933683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.933683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.333683 (E_RNA) where: Base-Base interactions energy: -434.395 where: short stacking energy: -170.066 Base-Backbone interact. energy: -4.116 local terms energy: -207.822740 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -40.536 flat angles C4'-P-C4' energy: -39.357 flat angles P-C4'-P energy: -33.124 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: -129.600 (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: 208 Temperature: 1.250000 Total energy: -761.709473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.709473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.309473 (E_RNA) where: Base-Base interactions energy: -420.916 where: short stacking energy: -158.195 Base-Backbone interact. energy: -3.685 local terms energy: -205.708779 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -42.953 flat angles C4'-P-C4' energy: -40.276 flat angles P-C4'-P energy: -32.575 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: 9, replica: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -739.085694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.085694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.285694 (E_RNA) where: Base-Base interactions energy: -407.805 where: short stacking energy: -152.026 Base-Backbone interact. energy: -2.750 local terms energy: -200.730445 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -43.414 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -40.208 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: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -750.130894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.130894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.730894 (E_RNA) where: Base-Base interactions energy: -413.202 where: short stacking energy: -156.709 Base-Backbone interact. energy: -3.016 local terms energy: -202.512738 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -43.483 flat angles C4'-P-C4' energy: -45.709 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -42.568 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: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -778.264319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.264319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.464319 (E_RNA) where: Base-Base interactions energy: -428.040 where: short stacking energy: -161.165 Base-Backbone interact. energy: -2.626 local terms energy: -219.798239 where: bonds (distance) C4'-P energy: -48.394 bonds (distance) P-C4' energy: -44.894 flat angles C4'-P-C4' energy: -42.964 flat angles P-C4'-P energy: -34.274 tors. eta vs tors. theta energy: -49.272 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: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -785.765347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.765347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.365347 (E_RNA) where: Base-Base interactions energy: -431.477 where: short stacking energy: -166.848 Base-Backbone interact. energy: -3.022 local terms energy: -219.866167 where: bonds (distance) C4'-P energy: -47.898 bonds (distance) P-C4' energy: -43.548 flat angles C4'-P-C4' energy: -45.357 flat angles P-C4'-P energy: -34.763 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: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -781.563898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.563898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.563898 (E_RNA) where: Base-Base interactions energy: -437.766 where: short stacking energy: -165.724 Base-Backbone interact. energy: -3.027 local terms energy: -214.770685 where: bonds (distance) C4'-P energy: -44.797 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -46.467 flat angles P-C4'-P energy: -34.241 tors. eta vs tors. theta energy: -46.682 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -767.011002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.011002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.011002 (E_RNA) where: Base-Base interactions energy: -431.320 where: short stacking energy: -163.876 Base-Backbone interact. energy: -3.085 local terms energy: -206.605892 where: bonds (distance) C4'-P energy: -47.467 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -37.828 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -45.385 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -770.292530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.292530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.892530 (E_RNA) where: Base-Base interactions energy: -422.656 where: short stacking energy: -170.647 Base-Backbone interact. energy: -6.020 local terms energy: -210.216255 where: bonds (distance) C4'-P energy: -43.562 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -40.928 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -49.319 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: 6, replica: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -776.151998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.151998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.151998 (E_RNA) where: Base-Base interactions energy: -434.569 where: short stacking energy: -168.930 Base-Backbone interact. energy: -4.069 local terms energy: -211.514044 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -39.343 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -762.340766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.340766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.140766 (E_RNA) where: Base-Base interactions energy: -428.841 where: short stacking energy: -168.130 Base-Backbone interact. energy: -2.983 local terms energy: -206.316538 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -44.322 flat angles C4'-P-C4' energy: -43.369 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -44.123 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -762.859990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.859990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.459990 (E_RNA) where: Base-Base interactions energy: -415.463 where: short stacking energy: -161.377 Base-Backbone interact. energy: -2.938 local terms energy: -213.058919 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -44.137 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -33.042 tors. eta vs tors. theta energy: -46.875 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: 9, replica: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -753.963895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.963895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.163895 (E_RNA) where: Base-Base interactions energy: -411.662 where: short stacking energy: -160.829 Base-Backbone interact. energy: -3.019 local terms energy: -211.482224 where: bonds (distance) C4'-P energy: -43.635 bonds (distance) P-C4' energy: -43.980 flat angles C4'-P-C4' energy: -45.608 flat angles P-C4'-P energy: -31.696 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: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -748.003721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.003721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.803721 (E_RNA) where: Base-Base interactions energy: -409.186 where: short stacking energy: -155.201 Base-Backbone interact. energy: -2.872 local terms energy: -202.745211 where: bonds (distance) C4'-P energy: -44.887 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -42.964 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -41.206 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: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -786.247506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.247506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.647506 (E_RNA) where: Base-Base interactions energy: -435.798 where: short stacking energy: -170.503 Base-Backbone interact. energy: -3.095 local terms energy: -217.753961 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -45.101 flat angles P-C4'-P energy: -34.869 tors. eta vs tors. theta energy: -46.827 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: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -771.263960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.263960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.663960 (E_RNA) where: Base-Base interactions energy: -426.118 where: short stacking energy: -163.426 Base-Backbone interact. energy: -2.994 local terms energy: -212.551559 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -42.801 flat angles P-C4'-P energy: -30.848 tors. eta vs tors. theta energy: -47.130 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: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -773.297568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.297568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.897568 (E_RNA) where: Base-Base interactions energy: -427.505 where: short stacking energy: -161.574 Base-Backbone interact. energy: -3.311 local terms energy: -211.082020 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -44.202 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -46.891 Dist. restrs. and SS energy: -131.400 (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: 210 Temperature: 1.050000 Total energy: -764.026663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.026663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.826663 (E_RNA) where: Base-Base interactions energy: -418.570 where: short stacking energy: -154.788 Base-Backbone interact. energy: -3.267 local terms energy: -208.990209 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -41.773 flat angles C4'-P-C4' energy: -42.191 flat angles P-C4'-P energy: -34.204 tors. eta vs tors. theta energy: -45.292 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: 5, replica: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -762.816024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.816024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.416024 (E_RNA) where: Base-Base interactions energy: -420.546 where: short stacking energy: -155.536 Base-Backbone interact. energy: -3.018 local terms energy: -207.851419 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -41.759 flat angles C4'-P-C4' energy: -42.241 flat angles P-C4'-P energy: -33.628 tors. eta vs tors. theta energy: -43.394 Dist. restrs. and SS energy: -131.400 (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: 210 Temperature: 1.150000 Total energy: -771.557848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.557848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.157848 (E_RNA) where: Base-Base interactions energy: -426.457 where: short stacking energy: -161.230 Base-Backbone interact. energy: -2.902 local terms energy: -210.799403 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -32.761 tors. eta vs tors. theta energy: -45.563 Dist. restrs. and SS energy: -131.400 (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: 210 Temperature: 1.200000 Total energy: -757.641437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.641437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.041437 (E_RNA) where: Base-Base interactions energy: -412.200 where: short stacking energy: -151.300 Base-Backbone interact. energy: -2.827 local terms energy: -213.014396 where: bonds (distance) C4'-P energy: -45.506 bonds (distance) P-C4' energy: -45.427 flat angles C4'-P-C4' energy: -43.991 flat angles P-C4'-P energy: -32.864 tors. eta vs tors. theta energy: -45.226 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: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -760.200941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.200941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.800941 (E_RNA) where: Base-Base interactions energy: -414.168 where: short stacking energy: -153.554 Base-Backbone interact. energy: -1.724 local terms energy: -212.909195 where: bonds (distance) C4'-P energy: -46.889 bonds (distance) P-C4' energy: -39.044 flat angles C4'-P-C4' energy: -47.850 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -47.339 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: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -752.797610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.797610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.397610 (E_RNA) where: Base-Base interactions energy: -403.262 where: short stacking energy: -161.614 Base-Backbone interact. energy: -2.928 local terms energy: -215.206860 where: bonds (distance) C4'-P energy: -43.434 bonds (distance) P-C4' energy: -45.191 flat angles C4'-P-C4' energy: -44.042 flat angles P-C4'-P energy: -35.777 tors. eta vs tors. theta energy: -46.764 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: 10, replica: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -747.489476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.489476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.889476 (E_RNA) where: Base-Base interactions energy: -409.143 where: short stacking energy: -156.824 Base-Backbone interact. energy: -3.038 local terms energy: -205.708609 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -44.444 flat angles C4'-P-C4' energy: -40.908 flat angles P-C4'-P energy: -32.613 tors. eta vs tors. theta energy: -42.061 Dist. restrs. and SS energy: -129.600 (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: 211 Temperature: 0.900000 Total energy: -776.865682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.865682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.665682 (E_RNA) where: Base-Base interactions energy: -429.058 where: short stacking energy: -164.860 Base-Backbone interact. energy: -3.972 local terms energy: -210.635118 where: bonds (distance) C4'-P energy: -45.086 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -41.841 flat angles P-C4'-P energy: -34.396 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: 2, replica: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -777.069327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.069327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.669327 (E_RNA) where: Base-Base interactions energy: -428.973 where: short stacking energy: -169.622 Base-Backbone interact. energy: -2.955 local terms energy: -213.742190 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -45.308 flat angles P-C4'-P energy: -33.089 tors. eta vs tors. theta energy: -49.479 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: 3, replica: 5 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -769.881533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.881533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.681533 (E_RNA) where: Base-Base interactions energy: -423.035 where: short stacking energy: -163.298 Base-Backbone interact. energy: -2.932 local terms energy: -210.713851 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -41.242 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -772.038842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.038842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.438842 (E_RNA) where: Base-Base interactions energy: -424.733 where: short stacking energy: -158.981 Base-Backbone interact. energy: -2.552 local terms energy: -215.153063 where: bonds (distance) C4'-P energy: -44.225 bonds (distance) P-C4' energy: -43.646 flat angles C4'-P-C4' energy: -45.280 flat angles P-C4'-P energy: -35.487 tors. eta vs tors. theta energy: -46.515 Dist. restrs. and SS energy: -129.600 (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: 211 Temperature: 1.100000 Total energy: -766.658327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.658327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.258327 (E_RNA) where: Base-Base interactions energy: -417.079 where: short stacking energy: -156.262 Base-Backbone interact. energy: -2.715 local terms energy: -215.463906 where: bonds (distance) C4'-P energy: -45.717 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -45.898 flat angles P-C4'-P energy: -33.885 tors. eta vs tors. theta energy: -45.193 Dist. restrs. and SS energy: -131.400 (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: 211 Temperature: 1.150000 Total energy: -760.409745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.409745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.009745 (E_RNA) where: Base-Base interactions energy: -413.987 where: short stacking energy: -156.621 Base-Backbone interact. energy: -3.369 local terms energy: -211.653644 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -42.117 flat angles C4'-P-C4' energy: -44.754 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -44.770 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: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -766.398546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.398546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.798546 (E_RNA) where: Base-Base interactions energy: -418.002 where: short stacking energy: -165.002 Base-Backbone interact. energy: -2.847 local terms energy: -215.948898 where: bonds (distance) C4'-P energy: -48.419 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -34.447 tors. eta vs tors. theta energy: -46.773 Dist. restrs. and SS energy: -129.600 (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: 211 Temperature: 1.250000 Total energy: -744.069100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.069100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.469100 (E_RNA) where: Base-Base interactions energy: -406.129 where: short stacking energy: -159.009 Base-Backbone interact. energy: -2.851 local terms energy: -205.488696 where: bonds (distance) C4'-P energy: -45.079 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -44.785 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -44.893 Dist. restrs. and SS energy: -129.600 (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: 211 Temperature: 1.300000 Total energy: -756.352551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.352551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.952551 (E_RNA) where: Base-Base interactions energy: -412.787 where: short stacking energy: -158.599 Base-Backbone interact. energy: -3.068 local terms energy: -209.097763 where: bonds (distance) C4'-P energy: -44.966 bonds (distance) P-C4' energy: -39.204 flat angles C4'-P-C4' energy: -45.230 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: -131.400 (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: 211 Temperature: 1.350000 Total energy: -746.857189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.857189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.657189 (E_RNA) where: Base-Base interactions energy: -401.657 where: short stacking energy: -155.976 Base-Backbone interact. energy: -3.226 local terms energy: -208.774612 where: bonds (distance) C4'-P energy: -46.399 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -43.040 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -45.656 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: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -776.679818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.679818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.079818 (E_RNA) where: Base-Base interactions energy: -429.998 where: short stacking energy: -164.359 Base-Backbone interact. energy: -2.935 local terms energy: -214.146768 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -45.155 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -47.966 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: 2, replica: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -775.541095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.541095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.141095 (E_RNA) where: Base-Base interactions energy: -428.395 where: short stacking energy: -171.732 Base-Backbone interact. energy: -2.966 local terms energy: -212.779754 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -42.500 flat angles P-C4'-P energy: -35.719 tors. eta vs tors. theta energy: -47.026 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: 3, replica: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -768.672869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.672869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.472869 (E_RNA) where: Base-Base interactions energy: -420.256 where: short stacking energy: -160.261 Base-Backbone interact. energy: -3.020 local terms energy: -212.196381 where: bonds (distance) C4'-P energy: -46.051 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -38.573 flat angles P-C4'-P energy: -34.544 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: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -774.797748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.797748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.597748 (E_RNA) where: Base-Base interactions energy: -428.361 where: short stacking energy: -161.708 Base-Backbone interact. energy: -3.220 local terms energy: -210.016327 where: bonds (distance) C4'-P energy: -46.156 bonds (distance) P-C4' energy: -44.908 flat angles C4'-P-C4' energy: -42.906 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -775.338930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.338930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.538930 (E_RNA) where: Base-Base interactions energy: -424.877 where: short stacking energy: -167.437 Base-Backbone interact. energy: -3.083 local terms energy: -219.578350 where: bonds (distance) C4'-P energy: -45.430 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -43.761 flat angles P-C4'-P energy: -35.887 tors. eta vs tors. theta energy: -49.070 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: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -767.514713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.514713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.714713 (E_RNA) where: Base-Base interactions energy: -426.200 where: short stacking energy: -164.022 Base-Backbone interact. energy: -3.071 local terms energy: -210.443749 where: bonds (distance) C4'-P energy: -42.693 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -42.231 flat angles P-C4'-P energy: -35.659 tors. eta vs tors. theta energy: -45.874 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: 7, replica: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -754.109647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.109647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.509647 (E_RNA) where: Base-Base interactions energy: -412.557 where: short stacking energy: -166.583 Base-Backbone interact. energy: -2.920 local terms energy: -209.032762 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -44.114 flat angles P-C4'-P energy: -32.571 tors. eta vs tors. theta energy: -43.692 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: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -762.588705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.588705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.988705 (E_RNA) where: Base-Base interactions energy: -419.282 where: short stacking energy: -160.050 Base-Backbone interact. energy: -2.982 local terms energy: -210.725167 where: bonds (distance) C4'-P energy: -45.442 bonds (distance) P-C4' energy: -40.548 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -47.536 Dist. restrs. and SS energy: -129.600 (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: 212 Temperature: 1.300000 Total energy: -753.549319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.549319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.349319 (E_RNA) where: Base-Base interactions energy: -410.855 where: short stacking energy: -152.190 Base-Backbone interact. energy: -3.039 local terms energy: -206.454779 where: bonds (distance) C4'-P energy: -46.946 bonds (distance) P-C4' energy: -42.033 flat angles C4'-P-C4' energy: -39.222 flat angles P-C4'-P energy: -33.824 tors. eta vs tors. theta energy: -44.430 Dist. restrs. and SS energy: -133.200 (S_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: 212 Temperature: 1.350000 Total energy: -751.742534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.742534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.142534 (E_RNA) where: Base-Base interactions energy: -419.705 where: short stacking energy: -159.011 Base-Backbone interact. energy: -3.467 local terms energy: -198.970016 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -38.464 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -49.169 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: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -777.688831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.688831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.288831 (E_RNA) where: Base-Base interactions energy: -425.715 where: short stacking energy: -171.365 Base-Backbone interact. energy: -2.267 local terms energy: -218.306273 where: bonds (distance) C4'-P energy: -45.716 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -34.380 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: -131.400 (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: 213 Temperature: 0.950000 Total energy: -780.005147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.005147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.605147 (E_RNA) where: Base-Base interactions energy: -424.994 where: short stacking energy: -165.278 Base-Backbone interact. energy: -3.150 local terms energy: -220.461219 where: bonds (distance) C4'-P energy: -47.327 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -44.779 flat angles P-C4'-P energy: -37.644 tors. eta vs tors. theta energy: -45.517 Dist. restrs. and SS energy: -131.400 (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: 213 Temperature: 1.000000 Total energy: -779.918465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.918465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.518465 (E_RNA) where: Base-Base interactions energy: -430.982 where: short stacking energy: -163.083 Base-Backbone interact. energy: -3.234 local terms energy: -214.302448 where: bonds (distance) C4'-P energy: -44.501 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -45.837 flat angles P-C4'-P energy: -32.548 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: 4, replica: 9 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -775.456341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.456341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.656341 (E_RNA) where: Base-Base interactions energy: -434.426 where: short stacking energy: -167.665 Base-Backbone interact. energy: -2.972 local terms energy: -210.257579 where: bonds (distance) C4'-P energy: -45.541 bonds (distance) P-C4' energy: -41.959 flat angles C4'-P-C4' energy: -42.392 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -47.113 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: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -776.114554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.114554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.714554 (E_RNA) where: Base-Base interactions energy: -425.385 where: short stacking energy: -166.374 Base-Backbone interact. energy: -2.940 local terms energy: -216.389941 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -43.401 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: -49.801 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: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -762.950590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.950590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.150590 (E_RNA) where: Base-Base interactions energy: -418.794 where: short stacking energy: -164.633 Base-Backbone interact. energy: -2.926 local terms energy: -213.429970 where: bonds (distance) C4'-P energy: -46.744 bonds (distance) P-C4' energy: -41.354 flat angles C4'-P-C4' energy: -42.706 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -50.465 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: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -773.240035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.240035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.840035 (E_RNA) where: Base-Base interactions energy: -429.386 where: short stacking energy: -165.867 Base-Backbone interact. energy: -1.027 local terms energy: -211.427094 where: bonds (distance) C4'-P energy: -44.200 bonds (distance) P-C4' energy: -44.332 flat angles C4'-P-C4' energy: -42.659 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -46.411 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: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -761.017240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.017240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.217240 (E_RNA) where: Base-Base interactions energy: -417.713 where: short stacking energy: -160.024 Base-Backbone interact. energy: -3.097 local terms energy: -212.408102 where: bonds (distance) C4'-P energy: -46.701 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -44.581 flat angles P-C4'-P energy: -34.558 tors. eta vs tors. theta energy: -44.781 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: 213 Temperature: 1.300000 Total energy: -766.508595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.508595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.308595 (E_RNA) where: Base-Base interactions energy: -430.836 where: short stacking energy: -167.111 Base-Backbone interact. energy: -3.235 local terms energy: -199.238419 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -40.507 flat angles P-C4'-P energy: -31.903 tors. eta vs tors. theta energy: -47.051 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: 10, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -759.143816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.143816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.343816 (E_RNA) where: Base-Base interactions energy: -420.589 where: short stacking energy: -168.321 Base-Backbone interact. energy: -3.269 local terms energy: -207.485209 where: bonds (distance) C4'-P energy: -46.892 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -41.724 flat angles P-C4'-P energy: -33.310 tors. eta vs tors. theta energy: -46.215 Dist. restrs. and SS energy: -127.800 (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: 214 Temperature: 0.900000 Total energy: -781.451639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.451639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.051639 (E_RNA) where: Base-Base interactions energy: -430.737 where: short stacking energy: -168.598 Base-Backbone interact. energy: -3.186 local terms energy: -216.129208 where: bonds (distance) C4'-P energy: -47.628 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -42.637 flat angles P-C4'-P energy: -35.703 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: -131.400 (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: 214 Temperature: 0.950000 Total energy: -779.396751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.396751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.996751 (E_RNA) where: Base-Base interactions energy: -433.488 where: short stacking energy: -168.072 Base-Backbone interact. energy: -3.013 local terms energy: -211.496446 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -42.362 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -30.103 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: -131.400 (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: 214 Temperature: 1.000000 Total energy: -777.451812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.451812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.651812 (E_RNA) where: Base-Base interactions energy: -431.099 where: short stacking energy: -165.829 Base-Backbone interact. energy: -3.561 local terms energy: -214.992744 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -47.077 Dist. restrs. and SS energy: -127.800 (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: 214 Temperature: 1.050000 Total energy: -777.929591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.929591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.729591 (E_RNA) where: Base-Base interactions energy: -431.076 where: short stacking energy: -170.032 Base-Backbone interact. energy: -4.315 local terms energy: -209.338785 where: bonds (distance) C4'-P energy: -48.013 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -39.259 flat angles P-C4'-P energy: -33.040 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -777.738171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.738171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.338171 (E_RNA) where: Base-Base interactions energy: -429.886 where: short stacking energy: -166.851 Base-Backbone interact. energy: -4.178 local terms energy: -212.273326 where: bonds (distance) C4'-P energy: -45.307 bonds (distance) P-C4' energy: -42.001 flat angles C4'-P-C4' energy: -41.063 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: -131.400 (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: 214 Temperature: 1.150000 Total energy: -776.676030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.676030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.276030 (E_RNA) where: Base-Base interactions energy: -435.429 where: short stacking energy: -168.117 Base-Backbone interact. energy: -3.500 local terms energy: -206.347574 where: bonds (distance) C4'-P energy: -42.089 bonds (distance) P-C4' energy: -41.256 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -34.785 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: -131.400 (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: 214 Temperature: 1.200000 Total energy: -765.058985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.058985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.858985 (E_RNA) where: Base-Base interactions energy: -419.906 where: short stacking energy: -153.358 Base-Backbone interact. energy: -3.081 local terms energy: -208.872494 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -38.923 flat angles P-C4'-P energy: -31.327 tors. eta vs tors. theta energy: -49.367 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: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -760.969784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.969784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.569784 (E_RNA) where: Base-Base interactions energy: -417.315 where: short stacking energy: -163.184 Base-Backbone interact. energy: -3.016 local terms energy: -209.239163 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -44.782 flat angles C4'-P-C4' energy: -42.395 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -45.158 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: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -765.935730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.935730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.535730 (E_RNA) where: Base-Base interactions energy: -428.014 where: short stacking energy: -159.560 Base-Backbone interact. energy: -3.021 local terms energy: -203.500649 where: bonds (distance) C4'-P energy: -45.579 bonds (distance) P-C4' energy: -41.749 flat angles C4'-P-C4' energy: -39.664 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -45.752 Dist. restrs. and SS energy: -131.400 (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: 214 Temperature: 1.350000 Total energy: -757.246529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.246529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.846529 (E_RNA) where: Base-Base interactions energy: -419.681 where: short stacking energy: -160.579 Base-Backbone interact. energy: -2.875 local terms energy: -203.290586 where: bonds (distance) C4'-P energy: -47.575 bonds (distance) P-C4' energy: -41.142 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -33.107 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: 1, replica: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -784.810750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.810750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.410750 (E_RNA) where: Base-Base interactions energy: -439.084 where: short stacking energy: -167.329 Base-Backbone interact. energy: -3.215 local terms energy: -211.112486 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -42.303 flat angles C4'-P-C4' energy: -41.823 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -45.626 Dist. restrs. and SS energy: -131.400 (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: 215 Temperature: 0.950000 Total energy: -781.259154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.259154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.859154 (E_RNA) where: Base-Base interactions energy: -435.230 where: short stacking energy: -169.566 Base-Backbone interact. energy: -1.951 local terms energy: -212.678353 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -41.779 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: -131.400 (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: 215 Temperature: 1.000000 Total energy: -779.543470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.543470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.343470 (E_RNA) where: Base-Base interactions energy: -440.053 where: short stacking energy: -166.705 Base-Backbone interact. energy: -3.164 local terms energy: -203.126784 where: bonds (distance) C4'-P energy: -42.958 bonds (distance) P-C4' energy: -40.486 flat angles C4'-P-C4' energy: -37.361 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -49.688 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: 4, replica: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -770.134778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.134778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.734778 (E_RNA) where: Base-Base interactions energy: -427.734 where: short stacking energy: -163.198 Base-Backbone interact. energy: -3.097 local terms energy: -207.904353 where: bonds (distance) C4'-P energy: -45.253 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -42.488 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -47.114 Dist. restrs. and SS energy: -131.400 (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: 215 Temperature: 1.100000 Total energy: -771.344957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.344957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.944957 (E_RNA) where: Base-Base interactions energy: -428.393 where: short stacking energy: -158.735 Base-Backbone interact. energy: -2.922 local terms energy: -208.629968 where: bonds (distance) C4'-P energy: -44.421 bonds (distance) P-C4' energy: -38.650 flat angles C4'-P-C4' energy: -46.021 flat angles P-C4'-P energy: -34.156 tors. eta vs tors. theta energy: -45.381 Dist. restrs. and SS energy: -131.400 (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: 215 Temperature: 1.150000 Total energy: -772.363379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.363379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.163379 (E_RNA) where: Base-Base interactions energy: -432.572 where: short stacking energy: -167.092 Base-Backbone interact. energy: -3.039 local terms energy: -203.552488 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -41.150 flat angles P-C4'-P energy: -31.485 tors. eta vs tors. theta energy: -46.122 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: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -770.420349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.420349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.220349 (E_RNA) where: Base-Base interactions energy: -424.845 where: short stacking energy: -169.421 Base-Backbone interact. energy: -2.971 local terms energy: -209.404588 where: bonds (distance) C4'-P energy: -44.594 bonds (distance) P-C4' energy: -42.235 flat angles C4'-P-C4' energy: -43.845 flat angles P-C4'-P energy: -31.089 tors. eta vs tors. theta energy: -47.642 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: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -760.555336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.555336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.155336 (E_RNA) where: Base-Base interactions energy: -419.023 where: short stacking energy: -156.784 Base-Backbone interact. energy: -3.294 local terms energy: -206.838626 where: bonds (distance) C4'-P energy: -45.302 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -44.332 flat angles P-C4'-P energy: -30.179 tors. eta vs tors. theta energy: -43.375 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: 9, replica: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -764.413098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.413098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.813098 (E_RNA) where: Base-Base interactions energy: -418.670 where: short stacking energy: -163.496 Base-Backbone interact. energy: -3.500 local terms energy: -212.643675 where: bonds (distance) C4'-P energy: -45.195 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -42.399 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -46.873 Dist. restrs. and SS energy: -129.600 (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: 215 Temperature: 1.350000 Total energy: -758.085607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.085607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.685607 (E_RNA) where: Base-Base interactions energy: -414.399 where: short stacking energy: -161.055 Base-Backbone interact. energy: -3.184 local terms energy: -209.101887 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -46.157 flat angles P-C4'-P energy: -28.766 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: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -787.286127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.286127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.086127 (E_RNA) where: Base-Base interactions energy: -439.986 where: short stacking energy: -166.682 Base-Backbone interact. energy: -3.008 local terms energy: -211.091828 where: bonds (distance) C4'-P energy: -44.479 bonds (distance) P-C4' energy: -42.594 flat angles C4'-P-C4' energy: -42.798 flat angles P-C4'-P energy: -35.973 tors. eta vs tors. theta energy: -45.248 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: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -780.320020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.320020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.920020 (E_RNA) where: Base-Base interactions energy: -428.293 where: short stacking energy: -168.160 Base-Backbone interact. energy: -3.046 local terms energy: -217.580730 where: bonds (distance) C4'-P energy: -45.227 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -44.533 flat angles P-C4'-P energy: -36.484 tors. eta vs tors. theta energy: -47.513 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: 3, replica: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -780.418225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.418225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.818225 (E_RNA) where: Base-Base interactions energy: -435.875 where: short stacking energy: -170.050 Base-Backbone interact. energy: -2.964 local terms energy: -211.979066 where: bonds (distance) C4'-P energy: -46.181 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -38.635 flat angles P-C4'-P energy: -36.351 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: -129.600 (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: 216 Temperature: 1.050000 Total energy: -781.931463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.931463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.531463 (E_RNA) where: Base-Base interactions energy: -439.927 where: short stacking energy: -171.994 Base-Backbone interact. energy: -2.942 local terms energy: -207.662504 where: bonds (distance) C4'-P energy: -44.777 bonds (distance) P-C4' energy: -37.528 flat angles C4'-P-C4' energy: -43.006 flat angles P-C4'-P energy: -33.841 tors. eta vs tors. theta energy: -48.511 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: 5, replica: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -769.232563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.232563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.832563 (E_RNA) where: Base-Base interactions energy: -424.371 where: short stacking energy: -163.202 Base-Backbone interact. energy: -3.022 local terms energy: -210.439083 where: bonds (distance) C4'-P energy: -44.858 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -40.408 flat angles P-C4'-P energy: -32.095 tors. eta vs tors. theta energy: -48.524 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: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -759.167150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.167150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.567150 (E_RNA) where: Base-Base interactions energy: -418.579 where: short stacking energy: -158.117 Base-Backbone interact. energy: -3.140 local terms energy: -207.848628 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -42.525 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -45.733 Dist. restrs. and SS energy: -129.600 (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: 216 Temperature: 1.200000 Total energy: -747.932401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.932401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.932401 (E_RNA) where: Base-Base interactions energy: -419.252 where: short stacking energy: -152.370 Base-Backbone interact. energy: -2.629 local terms energy: -200.050795 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -39.738 flat angles C4'-P-C4' energy: -39.657 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -41.704 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: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -747.621129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.621129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.021129 (E_RNA) where: Base-Base interactions energy: -407.374 where: short stacking energy: -144.389 Base-Backbone interact. energy: -2.956 local terms energy: -207.690928 where: bonds (distance) C4'-P energy: -47.571 bonds (distance) P-C4' energy: -40.934 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -35.146 tors. eta vs tors. theta energy: -42.458 Dist. restrs. and SS energy: -129.600 (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: 216 Temperature: 1.300000 Total energy: -744.057061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.057061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.057061 (E_RNA) where: Base-Base interactions energy: -402.786 where: short stacking energy: -157.971 Base-Backbone interact. energy: -2.884 local terms energy: -212.386936 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -45.412 flat angles P-C4'-P energy: -35.498 tors. eta vs tors. theta energy: -43.601 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -750.526446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.526446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.126446 (E_RNA) where: Base-Base interactions energy: -410.744 where: short stacking energy: -154.285 Base-Backbone interact. energy: -3.035 local terms energy: -205.347373 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -40.764 flat angles P-C4'-P energy: -36.528 tors. eta vs tors. theta energy: -45.347 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: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -790.003402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.003402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.803402 (E_RNA) where: Base-Base interactions energy: -437.118 where: short stacking energy: -171.706 Base-Backbone interact. energy: -2.982 local terms energy: -216.703247 where: bonds (distance) C4'-P energy: -46.297 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -44.310 flat angles P-C4'-P energy: -33.432 tors. eta vs tors. theta energy: -47.488 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: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -781.932383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.932383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.732383 (E_RNA) where: Base-Base interactions energy: -430.748 where: short stacking energy: -169.906 Base-Backbone interact. energy: -3.048 local terms energy: -214.935959 where: bonds (distance) C4'-P energy: -48.001 bonds (distance) P-C4' energy: -41.845 flat angles C4'-P-C4' energy: -43.048 flat angles P-C4'-P energy: -34.986 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: 10 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -782.026638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.026638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.626638 (E_RNA) where: Base-Base interactions energy: -432.973 where: short stacking energy: -166.458 Base-Backbone interact. energy: -2.976 local terms energy: -214.678155 where: bonds (distance) C4'-P energy: -47.269 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -41.744 flat angles P-C4'-P energy: -35.348 tors. eta vs tors. theta energy: -48.126 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: 4, replica: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -762.294758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.294758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.894758 (E_RNA) where: Base-Base interactions energy: -414.619 where: short stacking energy: -163.574 Base-Backbone interact. energy: -3.189 local terms energy: -213.085851 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -44.265 flat angles C4'-P-C4' energy: -44.710 flat angles P-C4'-P energy: -31.673 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: 5, replica: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -765.424825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.424825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.224825 (E_RNA) where: Base-Base interactions energy: -431.411 where: short stacking energy: -168.207 Base-Backbone interact. energy: -2.015 local terms energy: -198.798920 where: bonds (distance) C4'-P energy: -42.130 bonds (distance) P-C4' energy: -40.654 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -44.932 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: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -762.157328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.157328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.757328 (E_RNA) where: Base-Base interactions energy: -421.965 where: short stacking energy: -162.585 Base-Backbone interact. energy: -3.018 local terms energy: -205.774934 where: bonds (distance) C4'-P energy: -44.300 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -40.564 flat angles P-C4'-P energy: -31.997 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: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -749.949208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.949208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.349208 (E_RNA) where: Base-Base interactions energy: -421.288 where: short stacking energy: -165.322 Base-Backbone interact. energy: -2.963 local terms energy: -196.098381 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -40.420 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -45.477 Dist. restrs. and SS energy: -129.600 (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: 217 Temperature: 1.250000 Total energy: -746.575752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.575752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.175752 (E_RNA) where: Base-Base interactions energy: -414.847 where: short stacking energy: -161.369 Base-Backbone interact. energy: -2.972 local terms energy: -197.356277 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -35.623 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -41.791 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: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -753.400090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.400090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.600090 (E_RNA) where: Base-Base interactions energy: -418.212 where: short stacking energy: -158.861 Base-Backbone interact. energy: -2.966 local terms energy: -204.422872 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -38.618 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -46.335 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: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -756.968616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.968616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.968616 (E_RNA) where: Base-Base interactions energy: -416.886 where: short stacking energy: -159.603 Base-Backbone interact. energy: -3.153 local terms energy: -210.929080 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -44.971 flat angles P-C4'-P energy: -33.887 tors. eta vs tors. theta energy: -45.711 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -779.814383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.814383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.614383 (E_RNA) where: Base-Base interactions energy: -429.908 where: short stacking energy: -163.384 Base-Backbone interact. energy: -3.069 local terms energy: -213.637274 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -43.359 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -46.865 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: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -782.188949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.188949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.788949 (E_RNA) where: Base-Base interactions energy: -436.145 where: short stacking energy: -168.938 Base-Backbone interact. energy: -3.021 local terms energy: -211.623483 where: bonds (distance) C4'-P energy: -46.077 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -42.287 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -45.842 Dist. restrs. and SS energy: -131.400 (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: 218 Temperature: 1.000000 Total energy: -775.917465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.917465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.717465 (E_RNA) where: Base-Base interactions energy: -430.177 where: short stacking energy: -167.485 Base-Backbone interact. energy: -3.299 local terms energy: -209.240974 where: bonds (distance) C4'-P energy: -46.309 bonds (distance) P-C4' energy: -42.256 flat angles C4'-P-C4' energy: -39.060 flat angles P-C4'-P energy: -32.761 tors. eta vs tors. theta energy: -48.855 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: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -782.846867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.846867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.446867 (E_RNA) where: Base-Base interactions energy: -430.038 where: short stacking energy: -170.989 Base-Backbone interact. energy: -4.304 local terms energy: -217.104499 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -42.787 flat angles P-C4'-P energy: -33.973 tors. eta vs tors. theta energy: -50.224 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: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -769.959152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.959152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.359152 (E_RNA) where: Base-Base interactions energy: -421.911 where: short stacking energy: -159.135 Base-Backbone interact. energy: -3.045 local terms energy: -215.402513 where: bonds (distance) C4'-P energy: -48.018 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -42.041 flat angles P-C4'-P energy: -35.550 tors. eta vs tors. theta energy: -47.717 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: 6, replica: 1 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -780.074563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.074563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.674563 (E_RNA) where: Base-Base interactions energy: -438.884 where: short stacking energy: -173.413 Base-Backbone interact. energy: -3.175 local terms energy: -206.615351 where: bonds (distance) C4'-P energy: -44.608 bonds (distance) P-C4' energy: -37.302 flat angles C4'-P-C4' energy: -43.183 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: -131.400 (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: 218 Temperature: 1.200000 Total energy: -752.609592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.609592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.809592 (E_RNA) where: Base-Base interactions energy: -416.179 where: short stacking energy: -166.228 Base-Backbone interact. energy: -3.632 local terms energy: -204.998711 where: bonds (distance) C4'-P energy: -42.408 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -42.591 flat angles P-C4'-P energy: -28.963 tors. eta vs tors. theta energy: -46.130 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: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -769.852178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.852178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.452178 (E_RNA) where: Base-Base interactions energy: -423.146 where: short stacking energy: -160.951 Base-Backbone interact. energy: -3.571 local terms energy: -211.734693 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -44.292 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -48.553 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: 9, replica: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -743.819250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.819250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.419250 (E_RNA) where: Base-Base interactions energy: -400.354 where: short stacking energy: -154.891 Base-Backbone interact. energy: -3.254 local terms energy: -208.811569 where: bonds (distance) C4'-P energy: -44.506 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -40.600 flat angles P-C4'-P energy: -35.106 tors. eta vs tors. theta energy: -43.169 Dist. restrs. and SS energy: -131.400 (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: 218 Temperature: 1.350000 Total energy: -738.985568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.985568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.185568 (E_RNA) where: Base-Base interactions energy: -400.685 where: short stacking energy: -158.960 Base-Backbone interact. energy: -2.850 local terms energy: -207.650205 where: bonds (distance) C4'-P energy: -44.615 bonds (distance) P-C4' energy: -44.737 flat angles C4'-P-C4' energy: -41.809 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -43.032 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: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -785.189230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.189230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.989230 (E_RNA) where: Base-Base interactions energy: -429.983 where: short stacking energy: -168.329 Base-Backbone interact. energy: -2.952 local terms energy: -219.054302 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -44.664 flat angles C4'-P-C4' energy: -44.488 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -50.192 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: 2, replica: 10 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -787.747295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.747295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.347295 (E_RNA) where: Base-Base interactions energy: -439.446 where: short stacking energy: -175.461 Base-Backbone interact. energy: -2.421 local terms energy: -214.479978 where: bonds (distance) C4'-P energy: -46.917 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -43.730 flat angles P-C4'-P energy: -32.175 tors. eta vs tors. theta energy: -48.942 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: 3, replica: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -776.082195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.082195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.682195 (E_RNA) where: Base-Base interactions energy: -431.416 where: short stacking energy: -169.103 Base-Backbone interact. energy: -4.808 local terms energy: -208.458464 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -42.041 flat angles C4'-P-C4' energy: -41.342 flat angles P-C4'-P energy: -32.076 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: -131.400 (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: 219 Temperature: 1.050000 Total energy: -783.913545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.913545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.313545 (E_RNA) where: Base-Base interactions energy: -434.128 where: short stacking energy: -172.515 Base-Backbone interact. energy: -1.943 local terms energy: -218.242826 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -43.211 flat angles P-C4'-P energy: -34.955 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: -129.600 (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: 219 Temperature: 1.100000 Total energy: -779.385531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.385531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.185531 (E_RNA) where: Base-Base interactions energy: -436.977 where: short stacking energy: -170.079 Base-Backbone interact. energy: -2.982 local terms energy: -206.226523 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -40.646 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -48.569 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: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -762.557997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.557997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.757997 (E_RNA) where: Base-Base interactions energy: -423.096 where: short stacking energy: -169.721 Base-Backbone interact. energy: -2.594 local terms energy: -209.068117 where: bonds (distance) C4'-P energy: -46.321 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -45.502 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -43.314 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: 7, replica: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -759.346081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.346081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.346081 (E_RNA) where: Base-Base interactions energy: -418.436 where: short stacking energy: -169.774 Base-Backbone interact. energy: -3.032 local terms energy: -211.878343 where: bonds (distance) C4'-P energy: -44.098 bonds (distance) P-C4' energy: -39.967 flat angles C4'-P-C4' energy: -45.689 flat angles P-C4'-P energy: -34.988 tors. eta vs tors. theta energy: -47.136 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -753.125684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.125684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.325684 (E_RNA) where: Base-Base interactions energy: -419.735 where: short stacking energy: -162.383 Base-Backbone interact. energy: -3.674 local terms energy: -201.916170 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -40.538 flat angles C4'-P-C4' energy: -41.885 flat angles P-C4'-P energy: -30.377 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: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -758.446405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.446405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.846405 (E_RNA) where: Base-Base interactions energy: -420.226 where: short stacking energy: -164.499 Base-Backbone interact. energy: -2.920 local terms energy: -205.699997 where: bonds (distance) C4'-P energy: -44.138 bonds (distance) P-C4' energy: -41.537 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: -129.600 (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: 219 Temperature: 1.350000 Total energy: -739.565124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.565124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.765124 (E_RNA) where: Base-Base interactions energy: -393.603 where: short stacking energy: -144.043 Base-Backbone interact. energy: -3.340 local terms energy: -214.822041 where: bonds (distance) C4'-P energy: -47.786 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -45.115 flat angles P-C4'-P energy: -36.072 tors. eta vs tors. theta energy: -41.341 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: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -779.087744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.087744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.887744 (E_RNA) where: Base-Base interactions energy: -433.005 where: short stacking energy: -170.558 Base-Backbone interact. energy: -3.093 local terms energy: -209.789326 where: bonds (distance) C4'-P energy: -45.622 bonds (distance) P-C4' energy: -40.803 flat angles C4'-P-C4' energy: -43.787 flat angles P-C4'-P energy: -30.959 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: 2, replica: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -782.189178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.189178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.789178 (E_RNA) where: Base-Base interactions energy: -440.697 where: short stacking energy: -166.977 Base-Backbone interact. energy: -3.406 local terms energy: -206.686299 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -41.462 flat angles C4'-P-C4' energy: -39.624 flat angles P-C4'-P energy: -35.657 tors. eta vs tors. theta energy: -46.806 Dist. restrs. and SS energy: -131.400 (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: 220 Temperature: 1.000000 Total energy: -787.964500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.964500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.564500 (E_RNA) where: Base-Base interactions energy: -437.365 where: short stacking energy: -170.375 Base-Backbone interact. energy: -4.048 local terms energy: -215.151586 where: bonds (distance) C4'-P energy: -42.628 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -40.596 flat angles P-C4'-P energy: -37.255 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: -131.400 (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: -777.404155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.404155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.004155 (E_RNA) where: Base-Base interactions energy: -432.746 where: short stacking energy: -164.485 Base-Backbone interact. energy: -2.985 local terms energy: -210.272436 where: bonds (distance) C4'-P energy: -44.243 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -43.969 flat angles P-C4'-P energy: -32.141 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: 5, replica: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -781.668300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.668300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.268300 (E_RNA) where: Base-Base interactions energy: -438.926 where: short stacking energy: -171.675 Base-Backbone interact. energy: -2.414 local terms energy: -208.928131 where: bonds (distance) C4'-P energy: -43.922 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -41.938 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -45.654 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: 6, replica: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -762.226884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.226884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.826884 (E_RNA) where: Base-Base interactions energy: -417.558 where: short stacking energy: -159.090 Base-Backbone interact. energy: -5.861 local terms energy: -207.407461 where: bonds (distance) C4'-P energy: -45.649 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -41.561 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -44.422 Dist. restrs. and SS energy: -131.400 (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: 220 Temperature: 1.200000 Total energy: -760.482133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.482133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.082133 (E_RNA) where: Base-Base interactions energy: -424.202 where: short stacking energy: -162.612 Base-Backbone interact. energy: -1.405 local terms energy: -203.474328 where: bonds (distance) C4'-P energy: -45.666 bonds (distance) P-C4' energy: -38.291 flat angles C4'-P-C4' energy: -42.823 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -45.855 Dist. restrs. and SS energy: -131.400 (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: 220 Temperature: 1.250000 Total energy: -756.633007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.633007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.633007 (E_RNA) where: Base-Base interactions energy: -421.562 where: short stacking energy: -158.728 Base-Backbone interact. energy: -3.976 local terms energy: -205.095536 where: bonds (distance) C4'-P energy: -43.017 bonds (distance) P-C4' energy: -44.737 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -34.161 tors. eta vs tors. theta energy: -43.797 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -753.444167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.444167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.044167 (E_RNA) where: Base-Base interactions energy: -417.569 where: short stacking energy: -163.836 Base-Backbone interact. energy: -2.880 local terms energy: -201.594953 where: bonds (distance) C4'-P energy: -41.326 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -38.823 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -45.493 Dist. restrs. and SS energy: -131.400 (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: 220 Temperature: 1.350000 Total energy: -737.558684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.558684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.558684 (E_RNA) where: Base-Base interactions energy: -405.155 where: short stacking energy: -158.341 Base-Backbone interact. energy: -3.219 local terms energy: -203.185537 where: bonds (distance) C4'-P energy: -44.531 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -41.170 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -782.551249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.551249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.151249 (E_RNA) where: Base-Base interactions energy: -432.672 where: short stacking energy: -170.567 Base-Backbone interact. energy: -3.263 local terms energy: -215.216612 where: bonds (distance) C4'-P energy: -44.892 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -44.995 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: -131.400 (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: 221 Temperature: 0.950000 Total energy: -778.489416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.489416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.289416 (E_RNA) where: Base-Base interactions energy: -431.556 where: short stacking energy: -167.209 Base-Backbone interact. energy: -2.798 local terms energy: -210.935164 where: bonds (distance) C4'-P energy: -45.476 bonds (distance) P-C4' energy: -43.657 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -34.844 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: 3, replica: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -790.850793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.850793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.450793 (E_RNA) where: Base-Base interactions energy: -445.240 where: short stacking energy: -173.255 Base-Backbone interact. energy: -2.905 local terms energy: -211.306414 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -42.667 flat angles P-C4'-P energy: -34.587 tors. eta vs tors. theta energy: -47.634 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: 4, replica: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -783.260418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.260418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.860418 (E_RNA) where: Base-Base interactions energy: -436.844 where: short stacking energy: -173.842 Base-Backbone interact. energy: -3.353 local terms energy: -211.662880 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -47.018 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: -131.400 (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: 221 Temperature: 1.100000 Total energy: -766.378304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.378304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.978304 (E_RNA) where: Base-Base interactions energy: -423.643 where: short stacking energy: -160.226 Base-Backbone interact. energy: -3.476 local terms energy: -207.859039 where: bonds (distance) C4'-P energy: -47.360 bonds (distance) P-C4' energy: -41.558 flat angles C4'-P-C4' energy: -42.102 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -44.692 Dist. restrs. and SS energy: -131.400 (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: 221 Temperature: 1.150000 Total energy: -757.426427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.426427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.426427 (E_RNA) where: Base-Base interactions energy: -431.132 where: short stacking energy: -165.666 Base-Backbone interact. energy: -3.547 local terms energy: -196.747398 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -38.219 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -44.193 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -759.993464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.993464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.393464 (E_RNA) where: Base-Base interactions energy: -424.171 where: short stacking energy: -150.048 Base-Backbone interact. energy: -2.946 local terms energy: -203.276009 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -38.383 flat angles P-C4'-P energy: -31.210 tors. eta vs tors. theta energy: -42.426 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -755.674650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.674650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.874650 (E_RNA) where: Base-Base interactions energy: -416.904 where: short stacking energy: -158.942 Base-Backbone interact. energy: -2.884 local terms energy: -208.086240 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -42.778 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: -45.784 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: 9, replica: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -758.894399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.894399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.694399 (E_RNA) where: Base-Base interactions energy: -412.208 where: short stacking energy: -162.624 Base-Backbone interact. energy: -3.316 local terms energy: -210.170292 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -40.942 flat angles C4'-P-C4' energy: -41.723 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: -133.200 (S_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: 221 Temperature: 1.350000 Total energy: -749.570404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.570404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.770404 (E_RNA) where: Base-Base interactions energy: -418.925 where: short stacking energy: -157.389 Base-Backbone interact. energy: -3.026 local terms energy: -199.818924 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -36.555 flat angles C4'-P-C4' energy: -41.058 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -45.979 Dist. restrs. and SS energy: -127.800 (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: 222 Temperature: 0.900000 Total energy: -784.173796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.173796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.973796 (E_RNA) where: Base-Base interactions energy: -434.093 where: short stacking energy: -167.316 Base-Backbone interact. energy: -2.952 local terms energy: -213.928072 where: bonds (distance) C4'-P energy: -48.560 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -42.078 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -47.720 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: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -782.145758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.145758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.545758 (E_RNA) where: Base-Base interactions energy: -433.233 where: short stacking energy: -175.806 Base-Backbone interact. energy: -2.928 local terms energy: -216.385498 where: bonds (distance) C4'-P energy: -43.642 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -44.764 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: -129.600 (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: 222 Temperature: 1.000000 Total energy: -775.738478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.738478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.938478 (E_RNA) where: Base-Base interactions energy: -430.807 where: short stacking energy: -165.471 Base-Backbone interact. energy: -2.956 local terms energy: -214.175095 where: bonds (distance) C4'-P energy: -41.560 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -46.029 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -49.364 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: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -781.496293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.496293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.096293 (E_RNA) where: Base-Base interactions energy: -436.698 where: short stacking energy: -162.665 Base-Backbone interact. energy: -3.572 local terms energy: -209.826310 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -42.555 flat angles P-C4'-P energy: -31.495 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: 5, replica: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -765.763217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.763217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.163217 (E_RNA) where: Base-Base interactions energy: -425.136 where: short stacking energy: -161.798 Base-Backbone interact. energy: -3.023 local terms energy: -208.003446 where: bonds (distance) C4'-P energy: -47.964 bonds (distance) P-C4' energy: -38.133 flat angles C4'-P-C4' energy: -43.568 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -46.238 Dist. restrs. and SS energy: -129.600 (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: 222 Temperature: 1.150000 Total energy: -759.727538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.727538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.527538 (E_RNA) where: Base-Base interactions energy: -417.304 where: short stacking energy: -157.782 Base-Backbone interact. energy: -3.135 local terms energy: -206.088701 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -43.658 flat angles C4'-P-C4' energy: -41.046 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -46.900 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: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -756.664458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.664458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.464458 (E_RNA) where: Base-Base interactions energy: -407.836 where: short stacking energy: -161.255 Base-Backbone interact. energy: -3.353 local terms energy: -212.274997 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -46.198 flat angles P-C4'-P energy: -33.015 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: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -746.943602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.943602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.943602 (E_RNA) where: Base-Base interactions energy: -412.435 where: short stacking energy: -167.376 Base-Backbone interact. energy: -3.258 local terms energy: -205.250829 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -46.497 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -747.096653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.096653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.296653 (E_RNA) where: Base-Base interactions energy: -406.418 where: short stacking energy: -145.543 Base-Backbone interact. energy: -4.268 local terms energy: -208.610611 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -42.635 flat angles P-C4'-P energy: -32.864 tors. eta vs tors. theta energy: -44.306 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: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -747.531952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.531952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.131952 (E_RNA) where: Base-Base interactions energy: -410.730 where: short stacking energy: -157.887 Base-Backbone interact. energy: -2.643 local terms energy: -202.758796 where: bonds (distance) C4'-P energy: -47.045 bonds (distance) P-C4' energy: -37.277 flat angles C4'-P-C4' energy: -40.990 flat angles P-C4'-P energy: -32.263 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: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -780.916015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.916015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.716015 (E_RNA) where: Base-Base interactions energy: -430.990 where: short stacking energy: -165.288 Base-Backbone interact. energy: -1.323 local terms energy: -215.403365 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -41.729 flat angles C4'-P-C4' energy: -45.295 flat angles P-C4'-P energy: -34.636 tors. eta vs tors. theta energy: -46.542 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: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -786.999352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.999352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.799352 (E_RNA) where: Base-Base interactions energy: -439.745 where: short stacking energy: -162.237 Base-Backbone interact. energy: -1.913 local terms energy: -212.141461 where: bonds (distance) C4'-P energy: -45.207 bonds (distance) P-C4' energy: -43.772 flat angles C4'-P-C4' energy: -44.958 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -49.038 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: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -777.903129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.903129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.503129 (E_RNA) where: Base-Base interactions energy: -432.419 where: short stacking energy: -164.853 Base-Backbone interact. energy: -3.008 local terms energy: -211.075721 where: bonds (distance) C4'-P energy: -43.998 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -42.963 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -47.708 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: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -776.806646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.806646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.406646 (E_RNA) where: Base-Base interactions energy: -427.271 where: short stacking energy: -167.305 Base-Backbone interact. energy: -2.960 local terms energy: -215.175652 where: bonds (distance) C4'-P energy: -45.085 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -43.835 flat angles P-C4'-P energy: -34.215 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: -131.400 (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: 223 Temperature: 1.100000 Total energy: -759.547088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.547088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.747088 (E_RNA) where: Base-Base interactions energy: -417.569 where: short stacking energy: -165.230 Base-Backbone interact. energy: -2.525 local terms energy: -211.653113 where: bonds (distance) C4'-P energy: -43.853 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -42.268 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -45.739 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: 6, replica: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -765.714452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.714452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.914452 (E_RNA) where: Base-Base interactions energy: -429.822 where: short stacking energy: -160.483 Base-Backbone interact. energy: -3.237 local terms energy: -204.854836 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -39.765 flat angles P-C4'-P energy: -30.784 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: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -758.931984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.931984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.931984 (E_RNA) where: Base-Base interactions energy: -424.513 where: short stacking energy: -162.785 Base-Backbone interact. energy: -2.974 local terms energy: -205.445463 where: bonds (distance) C4'-P energy: -46.044 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -43.659 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -44.457 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -755.749337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.749337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.349337 (E_RNA) where: Base-Base interactions energy: -409.382 where: short stacking energy: -159.276 Base-Backbone interact. energy: -2.893 local terms energy: -212.074440 where: bonds (distance) C4'-P energy: -46.961 bonds (distance) P-C4' energy: -43.204 flat angles C4'-P-C4' energy: -43.543 flat angles P-C4'-P energy: -32.709 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: -131.400 (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: 223 Temperature: 1.300000 Total energy: -749.524032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.524032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.524032 (E_RNA) where: Base-Base interactions energy: -412.077 where: short stacking energy: -153.218 Base-Backbone interact. energy: -3.039 local terms energy: -208.407525 where: bonds (distance) C4'-P energy: -46.196 bonds (distance) P-C4' energy: -42.693 flat angles C4'-P-C4' energy: -41.559 flat angles P-C4'-P energy: -34.867 tors. eta vs tors. theta energy: -43.093 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -762.913008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.913008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.313008 (E_RNA) where: Base-Base interactions energy: -417.484 where: short stacking energy: -168.394 Base-Backbone interact. energy: -2.929 local terms energy: -212.900163 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -42.968 flat angles C4'-P-C4' energy: -42.103 flat angles P-C4'-P energy: -34.164 tors. eta vs tors. theta energy: -49.420 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: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -794.728317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.728317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.328317 (E_RNA) where: Base-Base interactions energy: -443.939 where: short stacking energy: -167.816 Base-Backbone interact. energy: -2.083 local terms energy: -217.306121 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -42.633 flat angles P-C4'-P energy: -33.049 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: -131.400 (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: 224 Temperature: 0.950000 Total energy: -765.352281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.352281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.952281 (E_RNA) where: Base-Base interactions energy: -424.699 where: short stacking energy: -170.528 Base-Backbone interact. energy: -3.159 local terms energy: -206.093859 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -39.627 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -32.191 tors. eta vs tors. theta energy: -46.092 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: 3, replica: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -774.978576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.978576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.778576 (E_RNA) where: Base-Base interactions energy: -431.454 where: short stacking energy: -165.461 Base-Backbone interact. energy: -2.442 local terms energy: -207.882521 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -43.492 flat angles C4'-P-C4' energy: -41.367 flat angles P-C4'-P energy: -29.226 tors. eta vs tors. theta energy: -48.897 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: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -774.607008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.607008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.207008 (E_RNA) where: Base-Base interactions energy: -429.728 where: short stacking energy: -169.689 Base-Backbone interact. energy: -2.529 local terms energy: -210.949271 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -44.011 flat angles P-C4'-P energy: -33.267 tors. eta vs tors. theta energy: -48.915 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: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -766.551912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.551912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.951912 (E_RNA) where: Base-Base interactions energy: -422.701 where: short stacking energy: -163.940 Base-Backbone interact. energy: -3.419 local terms energy: -210.832321 where: bonds (distance) C4'-P energy: -40.173 bonds (distance) P-C4' energy: -42.958 flat angles C4'-P-C4' energy: -44.993 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -48.085 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: 6, replica: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -764.729165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.729165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.929165 (E_RNA) where: Base-Base interactions energy: -421.995 where: short stacking energy: -164.058 Base-Backbone interact. energy: -3.116 local terms energy: -211.818119 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -42.329 flat angles C4'-P-C4' energy: -44.757 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -47.339 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: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -764.562261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.562261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.562261 (E_RNA) where: Base-Base interactions energy: -424.513 where: short stacking energy: -165.484 Base-Backbone interact. energy: -2.975 local terms energy: -211.073917 where: bonds (distance) C4'-P energy: -43.202 bonds (distance) P-C4' energy: -41.544 flat angles C4'-P-C4' energy: -44.799 flat angles P-C4'-P energy: -32.744 tors. eta vs tors. theta energy: -48.784 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: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -739.289322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.289322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.289322 (E_RNA) where: Base-Base interactions energy: -405.189 where: short stacking energy: -158.330 Base-Backbone interact. energy: -3.212 local terms energy: -204.888820 where: bonds (distance) C4'-P energy: -43.808 bonds (distance) P-C4' energy: -40.816 flat angles C4'-P-C4' energy: -42.485 flat angles P-C4'-P energy: -34.834 tors. eta vs tors. theta energy: -42.946 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -748.121034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.121034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.521034 (E_RNA) where: Base-Base interactions energy: -406.583 where: short stacking energy: -156.729 Base-Backbone interact. energy: -2.911 local terms energy: -209.027529 where: bonds (distance) C4'-P energy: -45.890 bonds (distance) P-C4' energy: -41.496 flat angles C4'-P-C4' energy: -44.247 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -44.556 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: 10, replica: 4 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -746.872236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.872236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.472236 (E_RNA) where: Base-Base interactions energy: -407.755 where: short stacking energy: -160.508 Base-Backbone interact. energy: -3.726 local terms energy: -203.991229 where: bonds (distance) C4'-P energy: -42.967 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -40.077 flat angles P-C4'-P energy: -32.785 tors. eta vs tors. theta energy: -45.343 Dist. restrs. and SS energy: -131.400 (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: 225 Temperature: 0.900000 Total energy: -782.523136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.523136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.323136 (E_RNA) where: Base-Base interactions energy: -435.980 where: short stacking energy: -164.999 Base-Backbone interact. energy: -3.495 local terms energy: -209.847797 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -43.580 flat angles P-C4'-P energy: -32.713 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: 2, replica: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -785.949077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.949077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.549077 (E_RNA) where: Base-Base interactions energy: -434.116 where: short stacking energy: -165.828 Base-Backbone interact. energy: -2.999 local terms energy: -217.434040 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -44.094 flat angles P-C4'-P energy: -35.493 tors. eta vs tors. theta energy: -49.274 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: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -774.553173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.553173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.153173 (E_RNA) where: Base-Base interactions energy: -434.383 where: short stacking energy: -168.797 Base-Backbone interact. energy: -3.004 local terms energy: -205.766670 where: bonds (distance) C4'-P energy: -48.038 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -41.093 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: -131.400 (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: 225 Temperature: 1.050000 Total energy: -777.181577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.181577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.981577 (E_RNA) where: Base-Base interactions energy: -434.903 where: short stacking energy: -166.757 Base-Backbone interact. energy: -1.077 local terms energy: -208.001734 where: bonds (distance) C4'-P energy: -48.358 bonds (distance) P-C4' energy: -36.972 flat angles C4'-P-C4' energy: -41.501 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -46.435 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: 5, replica: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -774.720468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.720468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.320468 (E_RNA) where: Base-Base interactions energy: -426.943 where: short stacking energy: -161.407 Base-Backbone interact. energy: -2.988 local terms energy: -213.389763 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -43.027 flat angles P-C4'-P energy: -34.518 tors. eta vs tors. theta energy: -44.554 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: 6, replica: 5 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -764.668542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.668542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.068542 (E_RNA) where: Base-Base interactions energy: -422.326 where: short stacking energy: -163.089 Base-Backbone interact. energy: -2.957 local terms energy: -209.785021 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -41.421 flat angles C4'-P-C4' energy: -40.434 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: -129.600 (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: 225 Temperature: 1.200000 Total energy: -759.487600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.487600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.287600 (E_RNA) where: Base-Base interactions energy: -411.751 where: short stacking energy: -162.270 Base-Backbone interact. energy: -2.970 local terms energy: -211.567115 where: bonds (distance) C4'-P energy: -45.054 bonds (distance) P-C4' energy: -43.447 flat angles C4'-P-C4' energy: -43.422 flat angles P-C4'-P energy: -33.754 tors. eta vs tors. theta energy: -45.891 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -755.441660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.441660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.841660 (E_RNA) where: Base-Base interactions energy: -416.411 where: short stacking energy: -166.758 Base-Backbone interact. energy: -3.043 local terms energy: -206.387601 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -41.737 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -46.671 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: 9, replica: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -755.749070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.749070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.749070 (E_RNA) where: Base-Base interactions energy: -415.957 where: short stacking energy: -161.118 Base-Backbone interact. energy: -2.649 local terms energy: -211.142761 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -45.915 flat angles P-C4'-P energy: -30.452 tors. eta vs tors. theta energy: -44.937 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -754.719285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.719285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.919285 (E_RNA) where: Base-Base interactions energy: -414.734 where: short stacking energy: -165.190 Base-Backbone interact. energy: -2.434 local terms energy: -209.751827 where: bonds (distance) C4'-P energy: -43.419 bonds (distance) P-C4' energy: -42.703 flat angles C4'-P-C4' energy: -44.573 flat angles P-C4'-P energy: -34.303 tors. eta vs tors. theta energy: -44.754 Dist. restrs. and SS energy: -127.800 (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: 226 Temperature: 0.900000 Total energy: -789.130272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.130272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.930272 (E_RNA) where: Base-Base interactions energy: -437.974 where: short stacking energy: -172.872 Base-Backbone interact. energy: -3.154 local terms energy: -214.802467 where: bonds (distance) C4'-P energy: -48.846 bonds (distance) P-C4' energy: -43.045 flat angles C4'-P-C4' energy: -40.557 flat angles P-C4'-P energy: -35.129 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: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -783.796740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.796740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.596740 (E_RNA) where: Base-Base interactions energy: -432.945 where: short stacking energy: -164.432 Base-Backbone interact. energy: -2.973 local terms energy: -214.679262 where: bonds (distance) C4'-P energy: -45.744 bonds (distance) P-C4' energy: -41.537 flat angles C4'-P-C4' energy: -43.051 flat angles P-C4'-P energy: -34.864 tors. eta vs tors. theta energy: -49.482 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: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -780.313585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.313585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.913585 (E_RNA) where: Base-Base interactions energy: -431.155 where: short stacking energy: -167.676 Base-Backbone interact. energy: -2.933 local terms energy: -214.825210 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -43.112 flat angles P-C4'-P energy: -32.951 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: -131.400 (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: 226 Temperature: 1.050000 Total energy: -777.397539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.397539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.997539 (E_RNA) where: Base-Base interactions energy: -434.188 where: short stacking energy: -163.499 Base-Backbone interact. energy: -2.945 local terms energy: -208.864689 where: bonds (distance) C4'-P energy: -45.648 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -44.026 flat angles P-C4'-P energy: -30.947 tors. eta vs tors. theta energy: -45.724 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: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -770.870115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.870115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.670115 (E_RNA) where: Base-Base interactions energy: -428.206 where: short stacking energy: -165.677 Base-Backbone interact. energy: -3.077 local terms energy: -206.387342 where: bonds (distance) C4'-P energy: -46.167 bonds (distance) P-C4' energy: -41.183 flat angles C4'-P-C4' energy: -39.505 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: -46.127 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: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -756.062129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.062129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.262129 (E_RNA) where: Base-Base interactions energy: -416.611 where: short stacking energy: -165.804 Base-Backbone interact. energy: -4.466 local terms energy: -207.184842 where: bonds (distance) C4'-P energy: -41.655 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -43.492 flat angles P-C4'-P energy: -34.087 tors. eta vs tors. theta energy: -46.050 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: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -745.421629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.421629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.221629 (E_RNA) where: Base-Base interactions energy: -406.827 where: short stacking energy: -157.257 Base-Backbone interact. energy: -3.409 local terms energy: -201.985931 where: bonds (distance) C4'-P energy: -44.797 bonds (distance) P-C4' energy: -38.241 flat angles C4'-P-C4' energy: -41.732 flat angles P-C4'-P energy: -29.898 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: -133.200 (S_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: 226 Temperature: 1.250000 Total energy: -753.903414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.903414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.903414 (E_RNA) where: Base-Base interactions energy: -419.860 where: short stacking energy: -154.587 Base-Backbone interact. energy: -3.336 local terms energy: -204.707119 where: bonds (distance) C4'-P energy: -46.784 bonds (distance) P-C4' energy: -40.042 flat angles C4'-P-C4' energy: -44.503 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -44.393 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -747.995600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.995600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.595600 (E_RNA) where: Base-Base interactions energy: -409.274 where: short stacking energy: -158.884 Base-Backbone interact. energy: -3.491 local terms energy: -203.830645 where: bonds (distance) C4'-P energy: -43.472 bonds (distance) P-C4' energy: -43.756 flat angles C4'-P-C4' energy: -40.803 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: -131.400 (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: 226 Temperature: 1.350000 Total energy: -750.516975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.516975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.716975 (E_RNA) where: Base-Base interactions energy: -412.073 where: short stacking energy: -161.973 Base-Backbone interact. energy: -3.024 local terms energy: -207.619495 where: bonds (distance) C4'-P energy: -46.199 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -40.343 flat angles P-C4'-P energy: -33.577 tors. eta vs tors. theta energy: -44.604 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: 1, replica: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -787.826376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.826376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.426376 (E_RNA) where: Base-Base interactions energy: -435.411 where: short stacking energy: -166.761 Base-Backbone interact. energy: -3.022 local terms energy: -217.992764 where: bonds (distance) C4'-P energy: -45.078 bonds (distance) P-C4' energy: -43.867 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -33.393 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: -131.400 (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: 227 Temperature: 0.950000 Total energy: -788.924427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.924427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.724427 (E_RNA) where: Base-Base interactions energy: -432.275 where: short stacking energy: -167.522 Base-Backbone interact. energy: -4.121 local terms energy: -219.328043 where: bonds (distance) C4'-P energy: -47.000 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -43.454 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -49.989 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: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -777.251860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.251860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.851860 (E_RNA) where: Base-Base interactions energy: -430.649 where: short stacking energy: -162.849 Base-Backbone interact. energy: -3.152 local terms energy: -212.050076 where: bonds (distance) C4'-P energy: -46.499 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -39.933 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: -131.400 (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: 227 Temperature: 1.050000 Total energy: -769.163082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.163082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.763082 (E_RNA) where: Base-Base interactions energy: -424.104 where: short stacking energy: -159.809 Base-Backbone interact. energy: -2.776 local terms energy: -210.883192 where: bonds (distance) C4'-P energy: -44.322 bonds (distance) P-C4' energy: -43.337 flat angles C4'-P-C4' energy: -43.139 flat angles P-C4'-P energy: -34.991 tors. eta vs tors. theta energy: -45.095 Dist. restrs. and SS energy: -131.400 (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: 227 Temperature: 1.100000 Total energy: -766.394553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.394553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.994553 (E_RNA) where: Base-Base interactions energy: -427.415 where: short stacking energy: -154.915 Base-Backbone interact. energy: -2.944 local terms energy: -204.635858 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -42.598 flat angles C4'-P-C4' energy: -41.827 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -45.201 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: 6, replica: 1 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -758.006617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.006617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.806617 (E_RNA) where: Base-Base interactions energy: -416.526 where: short stacking energy: -156.271 Base-Backbone interact. energy: -3.071 local terms energy: -205.209984 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -41.629 flat angles C4'-P-C4' energy: -44.957 flat angles P-C4'-P energy: -32.046 tors. eta vs tors. theta energy: -43.481 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: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -764.367730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.367730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.967730 (E_RNA) where: Base-Base interactions energy: -417.279 where: short stacking energy: -167.710 Base-Backbone interact. energy: -3.175 local terms energy: -212.514127 where: bonds (distance) C4'-P energy: -43.998 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -42.867 flat angles P-C4'-P energy: -35.178 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: -131.400 (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: 227 Temperature: 1.250000 Total energy: -749.357619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.357619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.957619 (E_RNA) where: Base-Base interactions energy: -405.354 where: short stacking energy: -158.611 Base-Backbone interact. energy: -2.912 local terms energy: -209.690988 where: bonds (distance) C4'-P energy: -42.119 bonds (distance) P-C4' energy: -42.993 flat angles C4'-P-C4' energy: -44.951 flat angles P-C4'-P energy: -34.450 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: 9, replica: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -745.032829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.032829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.832829 (E_RNA) where: Base-Base interactions energy: -407.641 where: short stacking energy: -153.390 Base-Backbone interact. energy: -2.996 local terms energy: -201.195732 where: bonds (distance) C4'-P energy: -46.555 bonds (distance) P-C4' energy: -41.696 flat angles C4'-P-C4' energy: -37.904 flat angles P-C4'-P energy: -31.933 tors. eta vs tors. theta energy: -43.108 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: 10, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -748.681991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.681991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.081991 (E_RNA) where: Base-Base interactions energy: -417.116 where: short stacking energy: -169.145 Base-Backbone interact. energy: -3.069 local terms energy: -198.897028 where: bonds (distance) C4'-P energy: -45.922 bonds (distance) P-C4' energy: -41.704 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: -129.600 (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: 228 Temperature: 0.900000 Total energy: -785.898103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.898103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.698103 (E_RNA) where: Base-Base interactions energy: -432.968 where: short stacking energy: -171.200 Base-Backbone interact. energy: -3.187 local terms energy: -216.543275 where: bonds (distance) C4'-P energy: -43.269 bonds (distance) P-C4' energy: -45.477 flat angles C4'-P-C4' energy: -45.041 flat angles P-C4'-P energy: -35.813 tors. eta vs tors. theta energy: -46.944 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: 2, replica: 10 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -782.102144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.102144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.902144 (E_RNA) where: Base-Base interactions energy: -428.385 where: short stacking energy: -164.234 Base-Backbone interact. energy: -3.002 local terms energy: -217.515126 where: bonds (distance) C4'-P energy: -47.041 bonds (distance) P-C4' energy: -41.565 flat angles C4'-P-C4' energy: -44.142 flat angles P-C4'-P energy: -35.943 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -775.727319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.727319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.327319 (E_RNA) where: Base-Base interactions energy: -428.089 where: short stacking energy: -170.471 Base-Backbone interact. energy: -2.867 local terms energy: -213.371433 where: bonds (distance) C4'-P energy: -46.100 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -42.741 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -48.883 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: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -782.482744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.482744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.282744 (E_RNA) where: Base-Base interactions energy: -431.323 where: short stacking energy: -163.282 Base-Backbone interact. energy: -2.974 local terms energy: -214.985180 where: bonds (distance) C4'-P energy: -44.943 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -44.397 flat angles P-C4'-P energy: -33.343 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: 5, replica: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -777.031808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.031808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.831808 (E_RNA) where: Base-Base interactions energy: -429.316 where: short stacking energy: -160.582 Base-Backbone interact. energy: -3.289 local terms energy: -211.227234 where: bonds (distance) C4'-P energy: -44.255 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -41.688 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -46.792 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -763.718614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.718614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.118614 (E_RNA) where: Base-Base interactions energy: -430.900 where: short stacking energy: -158.839 Base-Backbone interact. energy: -2.083 local terms energy: -201.134956 where: bonds (distance) C4'-P energy: -40.679 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -44.395 flat angles P-C4'-P energy: -32.433 tors. eta vs tors. theta energy: -41.263 Dist. restrs. and SS energy: -129.600 (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: 228 Temperature: 1.200000 Total energy: -755.250914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.250914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.450914 (E_RNA) where: Base-Base interactions energy: -417.107 where: short stacking energy: -157.117 Base-Backbone interact. energy: -1.534 local terms energy: -208.809871 where: bonds (distance) C4'-P energy: -45.595 bonds (distance) P-C4' energy: -42.619 flat angles C4'-P-C4' energy: -43.018 flat angles P-C4'-P energy: -34.411 tors. eta vs tors. theta energy: -43.166 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: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -750.934285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.934285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.334285 (E_RNA) where: Base-Base interactions energy: -414.312 where: short stacking energy: -169.014 Base-Backbone interact. energy: -3.069 local terms energy: -203.953240 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -44.829 flat angles P-C4'-P energy: -34.067 tors. eta vs tors. theta energy: -43.422 Dist. restrs. and SS energy: -129.600 (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: 228 Temperature: 1.300000 Total energy: -770.505844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.505844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.105844 (E_RNA) where: Base-Base interactions energy: -430.076 where: short stacking energy: -167.271 Base-Backbone interact. energy: -2.052 local terms energy: -206.976963 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -38.830 flat angles C4'-P-C4' energy: -44.922 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: -49.083 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: 10, replica: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -752.380644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.380644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.980644 (E_RNA) where: Base-Base interactions energy: -413.462 where: short stacking energy: -153.617 Base-Backbone interact. energy: -2.641 local terms energy: -204.877115 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -40.375 flat angles C4'-P-C4' energy: -43.653 flat angles P-C4'-P energy: -33.704 tors. eta vs tors. theta energy: -44.994 Dist. restrs. and SS energy: -131.400 (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: 229 Temperature: 0.900000 Total energy: -785.134208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.134208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.734208 (E_RNA) where: Base-Base interactions energy: -437.209 where: short stacking energy: -167.594 Base-Backbone interact. energy: -3.079 local terms energy: -213.446519 where: bonds (distance) C4'-P energy: -47.128 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -31.164 tors. eta vs tors. theta energy: -45.852 Dist. restrs. and SS energy: -131.400 (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: 229 Temperature: 0.950000 Total energy: -776.900606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.900606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.700606 (E_RNA) where: Base-Base interactions energy: -427.473 where: short stacking energy: -169.424 Base-Backbone interact. energy: -3.151 local terms energy: -213.077511 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -43.124 flat angles C4'-P-C4' energy: -45.371 flat angles P-C4'-P energy: -32.356 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: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -780.216069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.216069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.816069 (E_RNA) where: Base-Base interactions energy: -433.407 where: short stacking energy: -169.770 Base-Backbone interact. energy: -3.005 local terms energy: -212.404245 where: bonds (distance) C4'-P energy: -45.749 bonds (distance) P-C4' energy: -43.055 flat angles C4'-P-C4' energy: -43.950 flat angles P-C4'-P energy: -33.230 tors. eta vs tors. theta energy: -46.421 Dist. restrs. and SS energy: -131.400 (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: 229 Temperature: 1.050000 Total energy: -777.291257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.291257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.091257 (E_RNA) where: Base-Base interactions energy: -430.081 where: short stacking energy: -158.687 Base-Backbone interact. energy: -3.088 local terms energy: -210.922719 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -43.153 flat angles P-C4'-P energy: -32.292 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: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -770.585389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.585389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.385389 (E_RNA) where: Base-Base interactions energy: -426.036 where: short stacking energy: -160.556 Base-Backbone interact. energy: -2.974 local terms energy: -208.375878 where: bonds (distance) C4'-P energy: -45.869 bonds (distance) P-C4' energy: -39.052 flat angles C4'-P-C4' energy: -43.299 flat angles P-C4'-P energy: -31.003 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: 6, replica: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -751.450608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.450608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.050608 (E_RNA) where: Base-Base interactions energy: -414.567 where: short stacking energy: -159.157 Base-Backbone interact. energy: -2.984 local terms energy: -202.499864 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -40.311 flat angles C4'-P-C4' energy: -40.227 flat angles P-C4'-P energy: -34.989 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: -131.400 (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: 229 Temperature: 1.200000 Total energy: -755.972038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.972038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.572038 (E_RNA) where: Base-Base interactions energy: -417.320 where: short stacking energy: -158.767 Base-Backbone interact. energy: -3.693 local terms energy: -203.559426 where: bonds (distance) C4'-P energy: -42.449 bonds (distance) P-C4' energy: -39.887 flat angles C4'-P-C4' energy: -44.998 flat angles P-C4'-P energy: -28.811 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: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -753.312961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.312961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.712961 (E_RNA) where: Base-Base interactions energy: -411.559 where: short stacking energy: -158.548 Base-Backbone interact. energy: -2.895 local terms energy: -209.258060 where: bonds (distance) C4'-P energy: -38.086 bonds (distance) P-C4' energy: -43.921 flat angles C4'-P-C4' energy: -44.828 flat angles P-C4'-P energy: -35.566 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: -129.600 (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: 229 Temperature: 1.300000 Total energy: -757.985484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.985484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.185484 (E_RNA) where: Base-Base interactions energy: -425.229 where: short stacking energy: -165.050 Base-Backbone interact. energy: -1.992 local terms energy: -202.963846 where: bonds (distance) C4'-P energy: -45.174 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -41.952 flat angles P-C4'-P energy: -33.574 tors. eta vs tors. theta energy: -45.001 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: 10, replica: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -757.181365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.181365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.581365 (E_RNA) where: Base-Base interactions energy: -418.961 where: short stacking energy: -165.030 Base-Backbone interact. energy: -2.957 local terms energy: -205.663335 where: bonds (distance) C4'-P energy: -43.356 bonds (distance) P-C4' energy: -40.975 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: -129.600 (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: 230 Temperature: 0.900000 Total energy: -787.097700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.097700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.897700 (E_RNA) where: Base-Base interactions energy: -439.429 where: short stacking energy: -173.540 Base-Backbone interact. energy: -3.720 local terms energy: -210.748439 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -44.509 flat angles P-C4'-P energy: -28.411 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: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -774.469706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.469706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.269706 (E_RNA) where: Base-Base interactions energy: -435.069 where: short stacking energy: -165.915 Base-Backbone interact. energy: -2.452 local terms energy: -212.748970 where: bonds (distance) C4'-P energy: -47.361 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -42.809 flat angles P-C4'-P energy: -32.508 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -770.957865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.957865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.557865 (E_RNA) where: Base-Base interactions energy: -429.021 where: short stacking energy: -164.588 Base-Backbone interact. energy: -4.623 local terms energy: -205.913697 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -45.388 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -46.203 Dist. restrs. and SS energy: -131.400 (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: 230 Temperature: 1.050000 Total energy: -779.935958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.935958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.535958 (E_RNA) where: Base-Base interactions energy: -428.397 where: short stacking energy: -171.836 Base-Backbone interact. energy: -3.256 local terms energy: -216.882528 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -45.848 flat angles P-C4'-P energy: -32.116 tors. eta vs tors. theta energy: -50.462 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: 5, replica: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -768.119944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.119944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.519944 (E_RNA) where: Base-Base interactions energy: -421.135 where: short stacking energy: -162.614 Base-Backbone interact. energy: -2.939 local terms energy: -214.446898 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -45.009 flat angles P-C4'-P energy: -35.499 tors. eta vs tors. theta energy: -44.488 Dist. restrs. and SS energy: -129.600 (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: 230 Temperature: 1.150000 Total energy: -763.598354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.598354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.398354 (E_RNA) where: Base-Base interactions energy: -421.695 where: short stacking energy: -164.296 Base-Backbone interact. energy: -2.990 local terms energy: -205.713493 where: bonds (distance) C4'-P energy: -45.298 bonds (distance) P-C4' energy: -40.701 flat angles C4'-P-C4' energy: -40.492 flat angles P-C4'-P energy: -33.232 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: 7, replica: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -757.471110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.471110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.671110 (E_RNA) where: Base-Base interactions energy: -416.218 where: short stacking energy: -154.719 Base-Backbone interact. energy: -3.018 local terms energy: -210.434731 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -42.726 flat angles C4'-P-C4' energy: -42.220 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -44.877 Dist. restrs. and SS energy: -127.800 (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: 230 Temperature: 1.250000 Total energy: -764.432279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.432279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.832279 (E_RNA) where: Base-Base interactions energy: -423.643 where: short stacking energy: -161.428 Base-Backbone interact. energy: -2.937 local terms energy: -208.251788 where: bonds (distance) C4'-P energy: -42.948 bonds (distance) P-C4' energy: -43.937 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: -33.083 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: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -746.393223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.393223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.393223 (E_RNA) where: Base-Base interactions energy: -405.550 where: short stacking energy: -158.086 Base-Backbone interact. energy: -2.963 local terms energy: -211.880292 where: bonds (distance) C4'-P energy: -49.015 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -40.397 flat angles P-C4'-P energy: -35.709 tors. eta vs tors. theta energy: -44.617 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -744.946062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.946062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.146062 (E_RNA) where: Base-Base interactions energy: -403.812 where: short stacking energy: -146.636 Base-Backbone interact. energy: -2.863 local terms energy: -210.471247 where: bonds (distance) C4'-P energy: -44.927 bonds (distance) P-C4' energy: -41.400 flat angles C4'-P-C4' energy: -44.071 flat angles P-C4'-P energy: -33.800 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: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -785.398041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.398041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.798041 (E_RNA) where: Base-Base interactions energy: -433.174 where: short stacking energy: -169.863 Base-Backbone interact. energy: -3.230 local terms energy: -219.393419 where: bonds (distance) C4'-P energy: -48.535 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -44.127 flat angles P-C4'-P energy: -35.445 tors. eta vs tors. theta energy: -45.855 Dist. restrs. and SS energy: -129.600 (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: 231 Temperature: 0.950000 Total energy: -781.125793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.125793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.925793 (E_RNA) where: Base-Base interactions energy: -431.468 where: short stacking energy: -167.266 Base-Backbone interact. energy: -2.954 local terms energy: -213.504173 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -40.116 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -48.882 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: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -770.040635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.040635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.640635 (E_RNA) where: Base-Base interactions energy: -422.993 where: short stacking energy: -156.952 Base-Backbone interact. energy: -3.133 local terms energy: -212.514112 where: bonds (distance) C4'-P energy: -42.678 bonds (distance) P-C4' energy: -43.447 flat angles C4'-P-C4' energy: -44.034 flat angles P-C4'-P energy: -36.454 tors. eta vs tors. theta energy: -45.902 Dist. restrs. and SS energy: -131.400 (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: 231 Temperature: 1.050000 Total energy: -778.229757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.229757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.829757 (E_RNA) where: Base-Base interactions energy: -436.378 where: short stacking energy: -168.970 Base-Backbone interact. energy: -3.000 local terms energy: -207.452274 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -42.770 flat angles C4'-P-C4' energy: -43.326 flat angles P-C4'-P energy: -31.422 tors. eta vs tors. theta energy: -47.237 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: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -772.732783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.732783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.732783 (E_RNA) where: Base-Base interactions energy: -435.373 where: short stacking energy: -167.175 Base-Backbone interact. energy: -3.041 local terms energy: -208.318409 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -41.395 flat angles C4'-P-C4' energy: -44.900 flat angles P-C4'-P energy: -30.593 tors. eta vs tors. theta energy: -46.307 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -773.100884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.100884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.700884 (E_RNA) where: Base-Base interactions energy: -425.726 where: short stacking energy: -162.141 Base-Backbone interact. energy: -5.247 local terms energy: -210.728009 where: bonds (distance) C4'-P energy: -40.595 bonds (distance) P-C4' energy: -43.204 flat angles C4'-P-C4' energy: -45.056 flat angles P-C4'-P energy: -32.405 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: -131.400 (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: 231 Temperature: 1.200000 Total energy: -755.407666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.407666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.007666 (E_RNA) where: Base-Base interactions energy: -414.144 where: short stacking energy: -165.956 Base-Backbone interact. energy: -2.529 local terms energy: -207.333886 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -42.582 flat angles C4'-P-C4' energy: -42.960 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -46.040 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: 8, replica: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -761.045475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.045475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.045475 (E_RNA) where: Base-Base interactions energy: -425.412 where: short stacking energy: -163.009 Base-Backbone interact. energy: -3.220 local terms energy: -206.413696 where: bonds (distance) C4'-P energy: -43.687 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -43.334 flat angles P-C4'-P energy: -30.190 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -741.158969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.158969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.158969 (E_RNA) where: Base-Base interactions energy: -408.320 where: short stacking energy: -144.819 Base-Backbone interact. energy: -1.639 local terms energy: -205.200295 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -32.199 tors. eta vs tors. theta energy: -44.629 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -755.783457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.783457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.183457 (E_RNA) where: Base-Base interactions energy: -423.178 where: short stacking energy: -165.089 Base-Backbone interact. energy: -3.049 local terms energy: -199.956732 where: bonds (distance) C4'-P energy: -40.313 bonds (distance) P-C4' energy: -36.517 flat angles C4'-P-C4' energy: -41.372 flat angles P-C4'-P energy: -35.010 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: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -781.627839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.627839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.027839 (E_RNA) where: Base-Base interactions energy: -443.535 where: short stacking energy: -174.034 Base-Backbone interact. energy: -2.944 local terms energy: -205.549566 where: bonds (distance) C4'-P energy: -43.541 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -39.887 flat angles P-C4'-P energy: -31.502 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: -129.600 (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: 232 Temperature: 0.950000 Total energy: -779.971636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.971636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.571636 (E_RNA) where: Base-Base interactions energy: -434.609 where: short stacking energy: -170.189 Base-Backbone interact. energy: -2.909 local terms energy: -211.053249 where: bonds (distance) C4'-P energy: -47.335 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -42.694 flat angles P-C4'-P energy: -32.917 tors. eta vs tors. theta energy: -48.409 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: 10 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -775.372772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.372772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.972772 (E_RNA) where: Base-Base interactions energy: -429.820 where: short stacking energy: -163.924 Base-Backbone interact. energy: -3.873 local terms energy: -210.279771 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -33.880 tors. eta vs tors. theta energy: -47.273 Dist. restrs. and SS energy: -131.400 (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: 232 Temperature: 1.050000 Total energy: -767.565926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.565926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.565926 (E_RNA) where: Base-Base interactions energy: -433.976 where: short stacking energy: -164.855 Base-Backbone interact. energy: -3.097 local terms energy: -204.492364 where: bonds (distance) C4'-P energy: -46.764 bonds (distance) P-C4' energy: -41.322 flat angles C4'-P-C4' energy: -40.370 flat angles P-C4'-P energy: -30.845 tors. eta vs tors. theta energy: -45.191 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -775.263287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.263287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.863287 (E_RNA) where: Base-Base interactions energy: -434.895 where: short stacking energy: -167.277 Base-Backbone interact. energy: -3.002 local terms energy: -205.966509 where: bonds (distance) C4'-P energy: -41.199 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -42.815 flat angles P-C4'-P energy: -32.237 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: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -762.454026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.454026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.854026 (E_RNA) where: Base-Base interactions energy: -415.796 where: short stacking energy: -157.160 Base-Backbone interact. energy: -3.138 local terms energy: -213.920132 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -45.218 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -43.768 Dist. restrs. and SS energy: -129.600 (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: 232 Temperature: 1.200000 Total energy: -754.423279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.423279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.223279 (E_RNA) where: Base-Base interactions energy: -417.990 where: short stacking energy: -153.307 Base-Backbone interact. energy: -2.845 local terms energy: -209.388955 where: bonds (distance) C4'-P energy: -44.781 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -42.088 flat angles P-C4'-P energy: -31.891 tors. eta vs tors. theta energy: -46.738 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -750.966759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.966759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.766759 (E_RNA) where: Base-Base interactions energy: -407.695 where: short stacking energy: -155.413 Base-Backbone interact. energy: -2.936 local terms energy: -207.135309 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -42.983 flat angles C4'-P-C4' energy: -40.950 flat angles P-C4'-P energy: -32.088 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: 9, replica: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -757.231406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.231406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.631406 (E_RNA) where: Base-Base interactions energy: -425.820 where: short stacking energy: -157.919 Base-Backbone interact. energy: -3.046 local terms energy: -198.765673 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -36.705 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -46.803 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: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -751.038697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.038697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.638697 (E_RNA) where: Base-Base interactions energy: -408.827 where: short stacking energy: -156.405 Base-Backbone interact. energy: -4.310 local terms energy: -206.501944 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -41.309 flat angles C4'-P-C4' energy: -44.138 flat angles P-C4'-P energy: -34.424 tors. eta vs tors. theta energy: -44.827 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: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -782.839695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.839695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.639695 (E_RNA) where: Base-Base interactions energy: -432.946 where: short stacking energy: -168.725 Base-Backbone interact. energy: -2.813 local terms energy: -213.881186 where: bonds (distance) C4'-P energy: -46.660 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -43.638 flat angles P-C4'-P energy: -33.175 tors. eta vs tors. theta energy: -46.303 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -777.048432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.048432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.648432 (E_RNA) where: Base-Base interactions energy: -433.603 where: short stacking energy: -171.541 Base-Backbone interact. energy: -2.919 local terms energy: -209.126289 where: bonds (distance) C4'-P energy: -44.060 bonds (distance) P-C4' energy: -37.779 flat angles C4'-P-C4' energy: -43.837 flat angles P-C4'-P energy: -35.352 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: -131.400 (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: 233 Temperature: 1.000000 Total energy: -779.641133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.641133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.441133 (E_RNA) where: Base-Base interactions energy: -432.299 where: short stacking energy: -165.604 Base-Backbone interact. energy: -2.632 local terms energy: -211.510820 where: bonds (distance) C4'-P energy: -47.550 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -42.155 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -48.963 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: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -772.414568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.414568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.014568 (E_RNA) where: Base-Base interactions energy: -427.478 where: short stacking energy: -162.561 Base-Backbone interact. energy: -2.721 local terms energy: -210.815118 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -43.461 flat angles C4'-P-C4' energy: -41.706 flat angles P-C4'-P energy: -34.478 tors. eta vs tors. theta energy: -46.303 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: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -768.593802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.593802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.793802 (E_RNA) where: Base-Base interactions energy: -424.786 where: short stacking energy: -167.201 Base-Backbone interact. energy: -3.137 local terms energy: -212.870645 where: bonds (distance) C4'-P energy: -46.205 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -45.834 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -47.622 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: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -770.365042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.365042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.165042 (E_RNA) where: Base-Base interactions energy: -421.564 where: short stacking energy: -162.477 Base-Backbone interact. energy: -3.272 local terms energy: -212.329185 where: bonds (distance) C4'-P energy: -46.019 bonds (distance) P-C4' energy: -43.633 flat angles C4'-P-C4' energy: -42.697 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -47.820 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: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -762.803180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.803180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.003180 (E_RNA) where: Base-Base interactions energy: -422.470 where: short stacking energy: -158.849 Base-Backbone interact. energy: -3.255 local terms energy: -209.278167 where: bonds (distance) C4'-P energy: -41.887 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -46.553 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -47.861 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: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -761.971456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.971456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.371456 (E_RNA) where: Base-Base interactions energy: -425.610 where: short stacking energy: -166.817 Base-Backbone interact. energy: -1.465 local terms energy: -205.296218 where: bonds (distance) C4'-P energy: -36.687 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -42.558 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: -129.600 (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: 233 Temperature: 1.300000 Total energy: -756.778093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.778093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.778093 (E_RNA) where: Base-Base interactions energy: -419.313 where: short stacking energy: -155.162 Base-Backbone interact. energy: -3.117 local terms energy: -208.348472 where: bonds (distance) C4'-P energy: -46.350 bonds (distance) P-C4' energy: -40.213 flat angles C4'-P-C4' energy: -41.876 flat angles P-C4'-P energy: -32.450 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -744.687213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.687213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.087213 (E_RNA) where: Base-Base interactions energy: -413.009 where: short stacking energy: -161.751 Base-Backbone interact. energy: -2.964 local terms energy: -199.114754 where: bonds (distance) C4'-P energy: -39.266 bonds (distance) P-C4' energy: -42.101 flat angles C4'-P-C4' energy: -43.428 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -47.623 Dist. restrs. and SS energy: -129.600 (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: 234 Temperature: 0.900000 Total energy: -788.843127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.843127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.443127 (E_RNA) where: Base-Base interactions energy: -439.924 where: short stacking energy: -173.825 Base-Backbone interact. energy: -2.935 local terms energy: -214.584248 where: bonds (distance) C4'-P energy: -47.877 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -43.824 flat angles P-C4'-P energy: -32.328 tors. eta vs tors. theta energy: -46.253 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: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -777.537916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.537916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.137916 (E_RNA) where: Base-Base interactions energy: -428.319 where: short stacking energy: -164.075 Base-Backbone interact. energy: -2.946 local terms energy: -214.873150 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -44.726 flat angles P-C4'-P energy: -34.024 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: -131.400 (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: 234 Temperature: 1.000000 Total energy: -778.115801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.115801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.715801 (E_RNA) where: Base-Base interactions energy: -428.155 where: short stacking energy: -163.953 Base-Backbone interact. energy: -3.117 local terms energy: -215.442967 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -44.208 flat angles P-C4'-P energy: -35.369 tors. eta vs tors. theta energy: -47.224 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: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -785.712804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.712804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.312804 (E_RNA) where: Base-Base interactions energy: -434.983 where: short stacking energy: -167.387 Base-Backbone interact. energy: -2.878 local terms energy: -216.452330 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -44.870 flat angles P-C4'-P energy: -34.344 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: -131.400 (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: 234 Temperature: 1.100000 Total energy: -766.748469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.748469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.348469 (E_RNA) where: Base-Base interactions energy: -421.799 where: short stacking energy: -162.995 Base-Backbone interact. energy: -2.855 local terms energy: -210.694253 where: bonds (distance) C4'-P energy: -47.066 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -40.846 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -44.343 Dist. restrs. and SS energy: -131.400 (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: 234 Temperature: 1.150000 Total energy: -766.338638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.338638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.738638 (E_RNA) where: Base-Base interactions energy: -427.131 where: short stacking energy: -161.808 Base-Backbone interact. energy: -3.287 local terms energy: -206.320607 where: bonds (distance) C4'-P energy: -46.378 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -40.710 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: -129.600 (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: 234 Temperature: 1.200000 Total energy: -760.862128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.862128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.062128 (E_RNA) where: Base-Base interactions energy: -417.543 where: short stacking energy: -160.829 Base-Backbone interact. energy: -3.185 local terms energy: -212.333789 where: bonds (distance) C4'-P energy: -46.584 bonds (distance) P-C4' energy: -42.265 flat angles C4'-P-C4' energy: -43.264 flat angles P-C4'-P energy: -34.900 tors. eta vs tors. theta energy: -45.319 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: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -753.459666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.459666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.659666 (E_RNA) where: Base-Base interactions energy: -415.060 where: short stacking energy: -161.796 Base-Backbone interact. energy: -2.939 local terms energy: -207.660702 where: bonds (distance) C4'-P energy: -40.740 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -45.137 flat angles P-C4'-P energy: -34.987 tors. eta vs tors. theta energy: -42.903 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: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -769.903448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.903448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.103448 (E_RNA) where: Base-Base interactions energy: -428.875 where: short stacking energy: -166.568 Base-Backbone interact. energy: -3.296 local terms energy: -209.932459 where: bonds (distance) C4'-P energy: -42.192 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -37.804 flat angles P-C4'-P energy: -34.581 tors. eta vs tors. theta energy: -50.974 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: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -755.359998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.359998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.159998 (E_RNA) where: Base-Base interactions energy: -404.861 where: short stacking energy: -153.257 Base-Backbone interact. energy: -3.615 local terms energy: -213.684263 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -44.860 flat angles P-C4'-P energy: -35.811 tors. eta vs tors. theta energy: -44.896 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: 1, replica: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -786.500120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.500120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.300120 (E_RNA) where: Base-Base interactions energy: -436.551 where: short stacking energy: -165.751 Base-Backbone interact. energy: -2.771 local terms energy: -213.978155 where: bonds (distance) C4'-P energy: -47.471 bonds (distance) P-C4' energy: -43.433 flat angles C4'-P-C4' energy: -41.251 flat angles P-C4'-P energy: -37.261 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: 2, replica: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -783.454962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.454962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.254962 (E_RNA) where: Base-Base interactions energy: -435.378 where: short stacking energy: -168.049 Base-Backbone interact. energy: -2.019 local terms energy: -212.858223 where: bonds (distance) C4'-P energy: -45.423 bonds (distance) P-C4' energy: -42.435 flat angles C4'-P-C4' energy: -42.941 flat angles P-C4'-P energy: -35.366 tors. eta vs tors. theta energy: -46.694 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: 3, replica: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -779.105611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.105611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.905611 (E_RNA) where: Base-Base interactions energy: -430.819 where: short stacking energy: -170.164 Base-Backbone interact. energy: -4.464 local terms energy: -210.622502 where: bonds (distance) C4'-P energy: -45.290 bonds (distance) P-C4' energy: -40.784 flat angles C4'-P-C4' energy: -43.276 flat angles P-C4'-P energy: -33.635 tors. eta vs tors. theta energy: -47.639 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: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -766.945412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.945412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.345412 (E_RNA) where: Base-Base interactions energy: -430.553 where: short stacking energy: -164.006 Base-Backbone interact. energy: -3.017 local terms energy: -203.775271 where: bonds (distance) C4'-P energy: -44.916 bonds (distance) P-C4' energy: -44.048 flat angles C4'-P-C4' energy: -37.590 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -46.383 Dist. restrs. and SS energy: -129.600 (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: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -777.929950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.929950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.729950 (E_RNA) where: Base-Base interactions energy: -428.061 where: short stacking energy: -164.286 Base-Backbone interact. energy: -3.614 local terms energy: -213.054780 where: bonds (distance) C4'-P energy: -46.962 bonds (distance) P-C4' energy: -43.611 flat angles C4'-P-C4' energy: -43.078 flat angles P-C4'-P energy: -31.580 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: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -763.129591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.129591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.929591 (E_RNA) where: Base-Base interactions energy: -423.502 where: short stacking energy: -164.557 Base-Backbone interact. energy: -2.387 local terms energy: -204.040868 where: bonds (distance) C4'-P energy: -48.526 bonds (distance) P-C4' energy: -41.366 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -32.194 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: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -766.654471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.654471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.254471 (E_RNA) where: Base-Base interactions energy: -425.657 where: short stacking energy: -165.751 Base-Backbone interact. energy: -2.956 local terms energy: -206.640813 where: bonds (distance) C4'-P energy: -43.488 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -41.645 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -46.386 Dist. restrs. and SS energy: -131.400 (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: 235 Temperature: 1.250000 Total energy: -754.885291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.885291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.685291 (E_RNA) where: Base-Base interactions energy: -411.162 where: short stacking energy: -159.955 Base-Backbone interact. energy: -2.713 local terms energy: -207.810559 where: bonds (distance) C4'-P energy: -42.689 bonds (distance) P-C4' energy: -41.092 flat angles C4'-P-C4' energy: -43.691 flat angles P-C4'-P energy: -32.752 tors. eta vs tors. theta energy: -47.587 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: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -746.864550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.864550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.664550 (E_RNA) where: Base-Base interactions energy: -404.860 where: short stacking energy: -161.820 Base-Backbone interact. energy: -2.829 local terms energy: -205.974956 where: bonds (distance) C4'-P energy: -42.247 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -40.510 flat angles P-C4'-P energy: -34.708 tors. eta vs tors. theta energy: -46.201 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: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -749.670616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.670616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.070616 (E_RNA) where: Base-Base interactions energy: -409.460 where: short stacking energy: -159.300 Base-Backbone interact. energy: -2.942 local terms energy: -207.668613 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -40.766 flat angles C4'-P-C4' energy: -42.940 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -45.039 Dist. restrs. and SS energy: -129.600 (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: 236 Temperature: 0.900000 Total energy: -784.517545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.517545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.117545 (E_RNA) where: Base-Base interactions energy: -437.411 where: short stacking energy: -166.744 Base-Backbone interact. energy: -3.671 local terms energy: -212.035992 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -43.347 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -46.145 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: 2, replica: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -777.717601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.717601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.317601 (E_RNA) where: Base-Base interactions energy: -433.176 where: short stacking energy: -169.139 Base-Backbone interact. energy: -2.999 local terms energy: -210.142434 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -43.556 flat angles P-C4'-P energy: -32.638 tors. eta vs tors. theta energy: -45.071 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: 3, replica: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -779.539476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.539476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.139476 (E_RNA) where: Base-Base interactions energy: -428.669 where: short stacking energy: -164.969 Base-Backbone interact. energy: -2.881 local terms energy: -216.589569 where: bonds (distance) C4'-P energy: -46.478 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -44.206 flat angles P-C4'-P energy: -35.810 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: 4, replica: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -776.437186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.437186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.237186 (E_RNA) where: Base-Base interactions energy: -423.964 where: short stacking energy: -163.366 Base-Backbone interact. energy: -3.027 local terms energy: -216.246291 where: bonds (distance) C4'-P energy: -47.648 bonds (distance) P-C4' energy: -43.384 flat angles C4'-P-C4' energy: -42.054 flat angles P-C4'-P energy: -34.931 tors. eta vs tors. theta energy: -48.229 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: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -769.685877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.685877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.685877 (E_RNA) where: Base-Base interactions energy: -434.353 where: short stacking energy: -166.868 Base-Backbone interact. energy: -3.386 local terms energy: -205.947248 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -43.799 flat angles C4'-P-C4' energy: -44.243 flat angles P-C4'-P energy: -32.417 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: 6, replica: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -771.954138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.954138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.554138 (E_RNA) where: Base-Base interactions energy: -426.576 where: short stacking energy: -167.804 Base-Backbone interact. energy: -2.968 local terms energy: -211.009631 where: bonds (distance) C4'-P energy: -44.752 bonds (distance) P-C4' energy: -40.035 flat angles C4'-P-C4' energy: -44.240 flat angles P-C4'-P energy: -34.490 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: -131.400 (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: 236 Temperature: 1.200000 Total energy: -758.382956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.382956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.182956 (E_RNA) where: Base-Base interactions energy: -413.398 where: short stacking energy: -157.754 Base-Backbone interact. energy: -3.691 local terms energy: -208.093237 where: bonds (distance) C4'-P energy: -42.491 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -44.016 flat angles P-C4'-P energy: -31.467 tors. eta vs tors. theta energy: -45.140 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: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -742.556064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.556064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.556064 (E_RNA) where: Base-Base interactions energy: -403.405 where: short stacking energy: -148.862 Base-Backbone interact. energy: -3.080 local terms energy: -210.071619 where: bonds (distance) C4'-P energy: -46.672 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -44.004 flat angles P-C4'-P energy: -33.770 tors. eta vs tors. theta energy: -41.659 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -750.370657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.370657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.570657 (E_RNA) where: Base-Base interactions energy: -413.148 where: short stacking energy: -161.366 Base-Backbone interact. energy: -3.061 local terms energy: -206.361758 where: bonds (distance) C4'-P energy: -42.668 bonds (distance) P-C4' energy: -41.857 flat angles C4'-P-C4' energy: -41.936 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -45.972 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: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -742.471048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.471048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.671048 (E_RNA) where: Base-Base interactions energy: -404.888 where: short stacking energy: -155.391 Base-Backbone interact. energy: -3.284 local terms energy: -206.498610 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -38.223 flat angles C4'-P-C4' energy: -44.515 flat angles P-C4'-P energy: -33.881 tors. eta vs tors. theta energy: -43.762 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: 1, replica: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -788.553963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.553963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.153963 (E_RNA) where: Base-Base interactions energy: -434.639 where: short stacking energy: -169.673 Base-Backbone interact. energy: -3.549 local terms energy: -218.965669 where: bonds (distance) C4'-P energy: -47.795 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -45.780 flat angles P-C4'-P energy: -35.439 tors. eta vs tors. theta energy: -47.622 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: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -766.374087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.374087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.974087 (E_RNA) where: Base-Base interactions energy: -421.793 where: short stacking energy: -168.538 Base-Backbone interact. energy: -3.093 local terms energy: -210.088091 where: bonds (distance) C4'-P energy: -43.907 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -43.131 flat angles P-C4'-P energy: -33.109 tors. eta vs tors. theta energy: -46.682 Dist. restrs. and SS energy: -131.400 (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: 237 Temperature: 1.000000 Total energy: -787.849063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.849063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.449063 (E_RNA) where: Base-Base interactions energy: -440.727 where: short stacking energy: -171.150 Base-Backbone interact. energy: -3.079 local terms energy: -212.642993 where: bonds (distance) C4'-P energy: -45.160 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -44.473 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -45.891 Dist. restrs. and SS energy: -131.400 (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: 237 Temperature: 1.050000 Total energy: -775.377686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.377686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.977686 (E_RNA) where: Base-Base interactions energy: -428.687 where: short stacking energy: -165.938 Base-Backbone interact. energy: -3.911 local terms energy: -211.379905 where: bonds (distance) C4'-P energy: -44.644 bonds (distance) P-C4' energy: -42.781 flat angles C4'-P-C4' energy: -41.513 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -49.892 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: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -772.353226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.353226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.553226 (E_RNA) where: Base-Base interactions energy: -424.531 where: short stacking energy: -165.452 Base-Backbone interact. energy: -3.137 local terms energy: -216.885847 where: bonds (distance) C4'-P energy: -43.111 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -45.784 flat angles P-C4'-P energy: -34.775 tors. eta vs tors. theta energy: -47.810 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: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -763.008473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.008473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.208473 (E_RNA) where: Base-Base interactions energy: -428.118 where: short stacking energy: -166.744 Base-Backbone interact. energy: -0.130 local terms energy: -206.960817 where: bonds (distance) C4'-P energy: -41.057 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -43.077 flat angles P-C4'-P energy: -34.272 tors. eta vs tors. theta energy: -45.172 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: 7, replica: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -758.831134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.831134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.431134 (E_RNA) where: Base-Base interactions energy: -412.381 where: short stacking energy: -159.856 Base-Backbone interact. energy: -3.920 local terms energy: -211.129268 where: bonds (distance) C4'-P energy: -45.795 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -43.302 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -47.092 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: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -739.130666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.130666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.530666 (E_RNA) where: Base-Base interactions energy: -407.243 where: short stacking energy: -151.297 Base-Backbone interact. energy: -3.066 local terms energy: -199.220826 where: bonds (distance) C4'-P energy: -45.100 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -41.484 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -41.793 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: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -747.091356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.091356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.291356 (E_RNA) where: Base-Base interactions energy: -409.915 where: short stacking energy: -161.217 Base-Backbone interact. energy: -3.204 local terms energy: -206.172287 where: bonds (distance) C4'-P energy: -43.525 bonds (distance) P-C4' energy: -43.011 flat angles C4'-P-C4' energy: -41.461 flat angles P-C4'-P energy: -33.354 tors. eta vs tors. theta energy: -44.821 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: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -739.376990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.376990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.376990 (E_RNA) where: Base-Base interactions energy: -402.886 where: short stacking energy: -159.771 Base-Backbone interact. energy: -3.801 local terms energy: -206.689819 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -40.648 flat angles P-C4'-P energy: -33.683 tors. eta vs tors. theta energy: -44.365 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -778.189148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.189148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.189148 (E_RNA) where: Base-Base interactions energy: -436.091 where: short stacking energy: -165.185 Base-Backbone interact. energy: -3.033 local terms energy: -213.065629 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -783.378004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.378004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.578004 (E_RNA) where: Base-Base interactions energy: -437.104 where: short stacking energy: -171.637 Base-Backbone interact. energy: -2.121 local terms energy: -216.353025 where: bonds (distance) C4'-P energy: -48.100 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -40.042 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: -127.800 (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: 238 Temperature: 1.000000 Total energy: -784.842457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.842457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.642457 (E_RNA) where: Base-Base interactions energy: -438.957 where: short stacking energy: -168.384 Base-Backbone interact. energy: -3.139 local terms energy: -209.546677 where: bonds (distance) C4'-P energy: -48.444 bonds (distance) P-C4' energy: -40.241 flat angles C4'-P-C4' energy: -43.014 flat angles P-C4'-P energy: -30.877 tors. eta vs tors. theta energy: -46.970 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: 4, replica: 1 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -777.425686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.425686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.225686 (E_RNA) where: Base-Base interactions energy: -422.049 where: short stacking energy: -164.128 Base-Backbone interact. energy: -3.784 local terms energy: -218.393242 where: bonds (distance) C4'-P energy: -48.452 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -44.239 flat angles P-C4'-P energy: -35.198 tors. eta vs tors. theta energy: -46.804 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: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -774.132967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.132967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.732967 (E_RNA) where: Base-Base interactions energy: -431.579 where: short stacking energy: -165.666 Base-Backbone interact. energy: -2.626 local terms energy: -208.527656 where: bonds (distance) C4'-P energy: -44.714 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -33.132 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: -131.400 (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: 238 Temperature: 1.150000 Total energy: -763.540014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.540014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.140014 (E_RNA) where: Base-Base interactions energy: -421.407 where: short stacking energy: -162.100 Base-Backbone interact. energy: -2.994 local terms energy: -207.738359 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -44.744 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: -44.974 Dist. restrs. and SS energy: -131.400 (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: 238 Temperature: 1.200000 Total energy: -772.390104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.390104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.990104 (E_RNA) where: Base-Base interactions energy: -425.918 where: short stacking energy: -161.736 Base-Backbone interact. energy: -2.938 local terms energy: -212.133555 where: bonds (distance) C4'-P energy: -46.437 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -42.522 flat angles P-C4'-P energy: -33.954 tors. eta vs tors. theta energy: -45.144 Dist. restrs. and SS energy: -131.400 (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: 238 Temperature: 1.250000 Total energy: -758.188950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.188950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.388950 (E_RNA) where: Base-Base interactions energy: -414.802 where: short stacking energy: -161.435 Base-Backbone interact. energy: -2.946 local terms energy: -212.640573 where: bonds (distance) C4'-P energy: -42.416 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -44.791 flat angles P-C4'-P energy: -36.527 tors. eta vs tors. theta energy: -46.075 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: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -752.478666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.478666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.878666 (E_RNA) where: Base-Base interactions energy: -412.559 where: short stacking energy: -165.042 Base-Backbone interact. energy: -3.099 local terms energy: -207.220822 where: bonds (distance) C4'-P energy: -45.628 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -40.135 flat angles P-C4'-P energy: -29.077 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: -129.600 (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: 238 Temperature: 1.350000 Total energy: -745.486753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.486753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.686753 (E_RNA) where: Base-Base interactions energy: -405.671 where: short stacking energy: -155.790 Base-Backbone interact. energy: -2.054 local terms energy: -209.961423 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -44.938 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: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -772.279834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.279834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.479834 (E_RNA) where: Base-Base interactions energy: -430.995 where: short stacking energy: -161.102 Base-Backbone interact. energy: -2.921 local terms energy: -210.563635 where: bonds (distance) C4'-P energy: -47.372 bonds (distance) P-C4' energy: -38.888 flat angles C4'-P-C4' energy: -43.315 flat angles P-C4'-P energy: -32.856 tors. eta vs tors. theta energy: -48.133 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: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -777.156033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.156033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.756033 (E_RNA) where: Base-Base interactions energy: -434.091 where: short stacking energy: -167.204 Base-Backbone interact. energy: -2.966 local terms energy: -208.699722 where: bonds (distance) C4'-P energy: -40.960 bonds (distance) P-C4' energy: -42.718 flat angles C4'-P-C4' energy: -44.299 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: -131.400 (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: 239 Temperature: 1.000000 Total energy: -787.180972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.180972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.780972 (E_RNA) where: Base-Base interactions energy: -434.787 where: short stacking energy: -169.737 Base-Backbone interact. energy: -2.930 local terms energy: -218.063504 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -42.681 flat angles P-C4'-P energy: -35.604 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: -131.400 (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: 239 Temperature: 1.050000 Total energy: -773.269422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.269422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.669422 (E_RNA) where: Base-Base interactions energy: -428.341 where: short stacking energy: -168.138 Base-Backbone interact. energy: -5.065 local terms energy: -210.263336 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -40.833 flat angles P-C4'-P energy: -33.881 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: -129.600 (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: 239 Temperature: 1.100000 Total energy: -773.813921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.813921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.213921 (E_RNA) where: Base-Base interactions energy: -425.770 where: short stacking energy: -162.843 Base-Backbone interact. energy: -2.998 local terms energy: -215.445650 where: bonds (distance) C4'-P energy: -46.723 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -39.153 flat angles P-C4'-P energy: -35.344 tors. eta vs tors. theta energy: -49.032 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: 6, replica: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -775.617428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.617428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.417428 (E_RNA) where: Base-Base interactions energy: -430.418 where: short stacking energy: -168.532 Base-Backbone interact. energy: -2.964 local terms energy: -209.035297 where: bonds (distance) C4'-P energy: -46.300 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -47.037 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: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -768.017544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.017544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.617544 (E_RNA) where: Base-Base interactions energy: -417.312 where: short stacking energy: -164.805 Base-Backbone interact. energy: -5.050 local terms energy: -214.255360 where: bonds (distance) C4'-P energy: -42.659 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -43.391 flat angles P-C4'-P energy: -35.474 tors. eta vs tors. theta energy: -50.831 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: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -762.705986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.705986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.505986 (E_RNA) where: Base-Base interactions energy: -419.431 where: short stacking energy: -165.325 Base-Backbone interact. energy: -3.061 local terms energy: -207.014245 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -40.724 flat angles C4'-P-C4' energy: -39.190 flat angles P-C4'-P energy: -34.569 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: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -747.002623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.002623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.202623 (E_RNA) where: Base-Base interactions energy: -408.776 where: short stacking energy: -161.545 Base-Backbone interact. energy: -2.949 local terms energy: -207.478016 where: bonds (distance) C4'-P energy: -45.363 bonds (distance) P-C4' energy: -41.481 flat angles C4'-P-C4' energy: -41.468 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -46.170 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: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -760.931305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.931305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.331305 (E_RNA) where: Base-Base interactions energy: -414.791 where: short stacking energy: -158.458 Base-Backbone interact. energy: -3.225 local terms energy: -213.315786 where: bonds (distance) C4'-P energy: -44.891 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -43.482 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: -129.600 (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: 240 Temperature: 0.900000 Total energy: -785.468148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.468148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.068148 (E_RNA) where: Base-Base interactions energy: -435.262 where: short stacking energy: -168.449 Base-Backbone interact. energy: -5.247 local terms energy: -213.559639 where: bonds (distance) C4'-P energy: -45.927 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -42.955 flat angles P-C4'-P energy: -32.244 tors. eta vs tors. theta energy: -49.509 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: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -781.636416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.636416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.036416 (E_RNA) where: Base-Base interactions energy: -438.539 where: short stacking energy: -166.838 Base-Backbone interact. energy: -3.003 local terms energy: -210.493914 where: bonds (distance) C4'-P energy: -41.997 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -44.786 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: -129.600 (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: 240 Temperature: 1.000000 Total energy: -786.107533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.107533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.707533 (E_RNA) where: Base-Base interactions energy: -432.142 where: short stacking energy: -168.108 Base-Backbone interact. energy: -4.189 local terms energy: -218.376515 where: bonds (distance) C4'-P energy: -46.921 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -43.574 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: -131.400 (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: 240 Temperature: 1.050000 Total energy: -780.246953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.246953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.646953 (E_RNA) where: Base-Base interactions energy: -438.829 where: short stacking energy: -171.892 Base-Backbone interact. energy: -3.683 local terms energy: -208.135088 where: bonds (distance) C4'-P energy: -45.249 bonds (distance) P-C4' energy: -39.421 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -49.941 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: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -772.042196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.042196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.642196 (E_RNA) where: Base-Base interactions energy: -428.100 where: short stacking energy: -165.681 Base-Backbone interact. energy: -2.961 local terms energy: -209.581591 where: bonds (distance) C4'-P energy: -43.810 bonds (distance) P-C4' energy: -38.054 flat angles C4'-P-C4' energy: -44.112 flat angles P-C4'-P energy: -35.398 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: -131.400 (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: 240 Temperature: 1.150000 Total energy: -768.716619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.716619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.516619 (E_RNA) where: Base-Base interactions energy: -422.515 where: short stacking energy: -165.163 Base-Backbone interact. energy: -3.745 local terms energy: -209.255823 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -43.079 flat angles P-C4'-P energy: -31.591 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: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -770.025148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.025148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.625148 (E_RNA) where: Base-Base interactions energy: -418.335 where: short stacking energy: -163.213 Base-Backbone interact. energy: -3.141 local terms energy: -217.149115 where: bonds (distance) C4'-P energy: -45.831 bonds (distance) P-C4' energy: -44.108 flat angles C4'-P-C4' energy: -45.170 flat angles P-C4'-P energy: -34.775 tors. eta vs tors. theta energy: -47.265 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: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -762.013038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.013038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.013038 (E_RNA) where: Base-Base interactions energy: -418.556 where: short stacking energy: -162.731 Base-Backbone interact. energy: -2.930 local terms energy: -214.526672 where: bonds (distance) C4'-P energy: -47.107 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -43.331 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -759.231863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.231863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.831863 (E_RNA) where: Base-Base interactions energy: -415.609 where: short stacking energy: -158.548 Base-Backbone interact. energy: -3.119 local terms energy: -209.103905 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -45.422 flat angles P-C4'-P energy: -32.976 tors. eta vs tors. theta energy: -42.993 Dist. restrs. and SS energy: -131.400 (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: 240 Temperature: 1.350000 Total energy: -754.963042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.963042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.363042 (E_RNA) where: Base-Base interactions energy: -419.143 where: short stacking energy: -161.153 Base-Backbone interact. energy: -3.121 local terms energy: -203.099624 where: bonds (distance) C4'-P energy: -42.134 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -40.791 flat angles P-C4'-P energy: -30.678 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: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -787.658542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.658542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.258542 (E_RNA) where: Base-Base interactions energy: -437.775 where: short stacking energy: -169.568 Base-Backbone interact. energy: -3.153 local terms energy: -215.330988 where: bonds (distance) C4'-P energy: -47.455 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -39.909 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -49.687 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: 2, replica: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -792.670222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.670222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.270222 (E_RNA) where: Base-Base interactions energy: -437.923 where: short stacking energy: -172.361 Base-Backbone interact. energy: -3.039 local terms energy: -220.308359 where: bonds (distance) C4'-P energy: -46.464 bonds (distance) P-C4' energy: -43.461 flat angles C4'-P-C4' energy: -46.049 flat angles P-C4'-P energy: -34.729 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: -131.400 (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: 241 Temperature: 1.000000 Total energy: -773.933529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.933529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.333529 (E_RNA) where: Base-Base interactions energy: -426.653 where: short stacking energy: -168.315 Base-Backbone interact. energy: -3.643 local terms energy: -214.037963 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -44.307 flat angles P-C4'-P energy: -35.026 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: -129.600 (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: 241 Temperature: 1.050000 Total energy: -776.614777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.614777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.214777 (E_RNA) where: Base-Base interactions energy: -433.847 where: short stacking energy: -169.271 Base-Backbone interact. energy: -3.321 local terms energy: -208.046692 where: bonds (distance) C4'-P energy: -43.187 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -39.960 flat angles P-C4'-P energy: -32.204 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: -131.400 (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: 241 Temperature: 1.100000 Total energy: -768.669258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.669258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.269258 (E_RNA) where: Base-Base interactions energy: -427.579 where: short stacking energy: -160.431 Base-Backbone interact. energy: -3.112 local terms energy: -206.577928 where: bonds (distance) C4'-P energy: -42.024 bonds (distance) P-C4' energy: -42.968 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -31.363 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: -131.400 (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: 241 Temperature: 1.150000 Total energy: -759.139375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.139375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.339375 (E_RNA) where: Base-Base interactions energy: -425.425 where: short stacking energy: -164.441 Base-Backbone interact. energy: -1.673 local terms energy: -204.241226 where: bonds (distance) C4'-P energy: -44.846 bonds (distance) P-C4' energy: -38.608 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -45.758 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: 7, replica: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -756.781714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.781714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.581714 (E_RNA) where: Base-Base interactions energy: -412.449 where: short stacking energy: -164.898 Base-Backbone interact. energy: -2.151 local terms energy: -208.981980 where: bonds (distance) C4'-P energy: -46.323 bonds (distance) P-C4' energy: -42.500 flat angles C4'-P-C4' energy: -45.196 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -43.630 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: 8, replica: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -758.819285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.819285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.019285 (E_RNA) where: Base-Base interactions energy: -421.914 where: short stacking energy: -159.838 Base-Backbone interact. energy: -3.071 local terms energy: -206.033626 where: bonds (distance) C4'-P energy: -44.790 bonds (distance) P-C4' energy: -41.280 flat angles C4'-P-C4' energy: -39.720 flat angles P-C4'-P energy: -35.759 tors. eta vs tors. theta energy: -44.485 Dist. restrs. and SS energy: -127.800 (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: 241 Temperature: 1.300000 Total energy: -762.205421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.205421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.805421 (E_RNA) where: Base-Base interactions energy: -420.915 where: short stacking energy: -155.935 Base-Backbone interact. energy: -3.693 local terms energy: -206.197169 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -42.598 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -32.130 tors. eta vs tors. theta energy: -44.325 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: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -756.285701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.285701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.485701 (E_RNA) where: Base-Base interactions energy: -423.101 where: short stacking energy: -161.004 Base-Backbone interact. energy: -3.589 local terms energy: -201.796399 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -40.305 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -47.696 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: 1, replica: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -791.874394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.874394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.474394 (E_RNA) where: Base-Base interactions energy: -444.819 where: short stacking energy: -175.167 Base-Backbone interact. energy: -2.927 local terms energy: -212.728627 where: bonds (distance) C4'-P energy: -45.055 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -44.470 flat angles P-C4'-P energy: -31.388 tors. eta vs tors. theta energy: -48.556 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: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -790.057255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.057255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.457255 (E_RNA) where: Base-Base interactions energy: -441.644 where: short stacking energy: -174.097 Base-Backbone interact. energy: -2.930 local terms energy: -215.883396 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -39.040 flat angles P-C4'-P energy: -35.642 tors. eta vs tors. theta energy: -49.556 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: 3, replica: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -775.298275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.298275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.898275 (E_RNA) where: Base-Base interactions energy: -429.722 where: short stacking energy: -165.923 Base-Backbone interact. energy: -3.109 local terms energy: -211.067495 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -43.267 flat angles P-C4'-P energy: -34.417 tors. eta vs tors. theta energy: -44.424 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: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -758.084069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.084069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.684069 (E_RNA) where: Base-Base interactions energy: -416.623 where: short stacking energy: -156.882 Base-Backbone interact. energy: -2.943 local terms energy: -207.117428 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -42.921 flat angles P-C4'-P energy: -29.700 tors. eta vs tors. theta energy: -47.020 Dist. restrs. and SS energy: -131.400 (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: 242 Temperature: 1.100000 Total energy: -771.307100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.307100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.707100 (E_RNA) where: Base-Base interactions energy: -423.387 where: short stacking energy: -165.647 Base-Backbone interact. energy: -5.253 local terms energy: -213.066548 where: bonds (distance) C4'-P energy: -45.330 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -41.394 flat angles P-C4'-P energy: -34.341 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: -129.600 (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: 242 Temperature: 1.150000 Total energy: -769.413959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.413959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.213959 (E_RNA) where: Base-Base interactions energy: -423.785 where: short stacking energy: -162.862 Base-Backbone interact. energy: -2.648 local terms energy: -209.780762 where: bonds (distance) C4'-P energy: -43.998 bonds (distance) P-C4' energy: -42.918 flat angles C4'-P-C4' energy: -40.597 flat angles P-C4'-P energy: -34.361 tors. eta vs tors. theta energy: -47.906 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: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -760.712538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.712538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.512538 (E_RNA) where: Base-Base interactions energy: -417.567 where: short stacking energy: -161.779 Base-Backbone interact. energy: -4.412 local terms energy: -205.534114 where: bonds (distance) C4'-P energy: -45.062 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -40.181 flat angles P-C4'-P energy: -30.594 tors. eta vs tors. theta energy: -45.438 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: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -752.639070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.639070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.239070 (E_RNA) where: Base-Base interactions energy: -413.087 where: short stacking energy: -152.111 Base-Backbone interact. energy: -3.496 local terms energy: -204.655283 where: bonds (distance) C4'-P energy: -44.076 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -43.801 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -42.325 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: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -761.888680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.888680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.088680 (E_RNA) where: Base-Base interactions energy: -416.688 where: short stacking energy: -160.582 Base-Backbone interact. energy: -3.185 local terms energy: -214.216022 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -44.488 flat angles P-C4'-P energy: -32.431 tors. eta vs tors. theta energy: -49.731 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: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -749.667642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.667642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.467642 (E_RNA) where: Base-Base interactions energy: -408.139 where: short stacking energy: -153.606 Base-Backbone interact. energy: -3.317 local terms energy: -205.011769 where: bonds (distance) C4'-P energy: -43.148 bonds (distance) P-C4' energy: -40.443 flat angles C4'-P-C4' energy: -44.102 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -43.973 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: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -792.554658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.554658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.954658 (E_RNA) where: Base-Base interactions energy: -439.834 where: short stacking energy: -172.719 Base-Backbone interact. energy: -5.316 local terms energy: -217.805220 where: bonds (distance) C4'-P energy: -46.473 bonds (distance) P-C4' energy: -43.200 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -36.379 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: -129.600 (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: 243 Temperature: 0.950000 Total energy: -782.868270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.868270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.468270 (E_RNA) where: Base-Base interactions energy: -435.967 where: short stacking energy: -165.577 Base-Backbone interact. energy: -3.017 local terms energy: -212.484674 where: bonds (distance) C4'-P energy: -45.033 bonds (distance) P-C4' energy: -43.263 flat angles C4'-P-C4' energy: -42.758 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: -131.400 (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: 243 Temperature: 1.000000 Total energy: -770.058300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.058300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.458300 (E_RNA) where: Base-Base interactions energy: -420.840 where: short stacking energy: -152.583 Base-Backbone interact. energy: -2.994 local terms energy: -216.623732 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -45.672 flat angles P-C4'-P energy: -36.110 tors. eta vs tors. theta energy: -47.161 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: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -772.496226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.496226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.096226 (E_RNA) where: Base-Base interactions energy: -425.531 where: short stacking energy: -167.180 Base-Backbone interact. energy: -3.171 local terms energy: -212.394600 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -43.541 flat angles C4'-P-C4' energy: -45.799 flat angles P-C4'-P energy: -31.635 tors. eta vs tors. theta energy: -48.924 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: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -767.940911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.940911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.940911 (E_RNA) where: Base-Base interactions energy: -430.675 where: short stacking energy: -163.887 Base-Backbone interact. energy: -2.969 local terms energy: -208.297184 where: bonds (distance) C4'-P energy: -46.349 bonds (distance) P-C4' energy: -40.619 flat angles C4'-P-C4' energy: -43.227 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -763.222476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.222476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.022476 (E_RNA) where: Base-Base interactions energy: -418.403 where: short stacking energy: -163.529 Base-Backbone interact. energy: -3.398 local terms energy: -208.222018 where: bonds (distance) C4'-P energy: -46.959 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -40.988 flat angles P-C4'-P energy: -31.079 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: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -754.122088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.122088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.922088 (E_RNA) where: Base-Base interactions energy: -403.309 where: short stacking energy: -153.808 Base-Backbone interact. energy: -3.417 local terms energy: -214.196382 where: bonds (distance) C4'-P energy: -48.697 bonds (distance) P-C4' energy: -42.436 flat angles C4'-P-C4' energy: -42.986 flat angles P-C4'-P energy: -35.481 tors. eta vs tors. theta energy: -44.597 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: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -758.534572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.534572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.534572 (E_RNA) where: Base-Base interactions energy: -416.644 where: short stacking energy: -156.865 Base-Backbone interact. energy: -3.122 local terms energy: -212.768545 where: bonds (distance) C4'-P energy: -46.510 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -46.163 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -740.371520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.371520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.771520 (E_RNA) where: Base-Base interactions energy: -400.588 where: short stacking energy: -152.525 Base-Backbone interact. energy: -3.178 local terms energy: -207.006275 where: bonds (distance) C4'-P energy: -43.778 bonds (distance) P-C4' energy: -44.610 flat angles C4'-P-C4' energy: -40.033 flat angles P-C4'-P energy: -34.220 tors. eta vs tors. theta energy: -44.365 Dist. restrs. and SS energy: -129.600 (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: 243 Temperature: 1.350000 Total energy: -746.448485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.448485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.448485 (E_RNA) where: Base-Base interactions energy: -414.115 where: short stacking energy: -162.868 Base-Backbone interact. energy: -3.053 local terms energy: -203.280033 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -38.151 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -44.939 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -782.192411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.192411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.992411 (E_RNA) where: Base-Base interactions energy: -437.045 where: short stacking energy: -171.451 Base-Backbone interact. energy: -3.203 local terms energy: -208.744198 where: bonds (distance) C4'-P energy: -46.677 bonds (distance) P-C4' energy: -41.675 flat angles C4'-P-C4' energy: -45.612 flat angles P-C4'-P energy: -29.809 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: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -785.840928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.840928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.440928 (E_RNA) where: Base-Base interactions energy: -438.617 where: short stacking energy: -169.815 Base-Backbone interact. energy: -2.943 local terms energy: -212.880493 where: bonds (distance) C4'-P energy: -46.129 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -42.507 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: -131.400 (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: 244 Temperature: 1.000000 Total energy: -781.851472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.851472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.451472 (E_RNA) where: Base-Base interactions energy: -428.862 where: short stacking energy: -168.163 Base-Backbone interact. energy: -3.991 local terms energy: -217.597856 where: bonds (distance) C4'-P energy: -43.828 bonds (distance) P-C4' energy: -44.463 flat angles C4'-P-C4' energy: -45.780 flat angles P-C4'-P energy: -34.400 tors. eta vs tors. theta energy: -49.126 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: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -764.052705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.052705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.652705 (E_RNA) where: Base-Base interactions energy: -422.764 where: short stacking energy: -159.890 Base-Backbone interact. energy: -2.687 local terms energy: -207.201444 where: bonds (distance) C4'-P energy: -44.966 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -42.821 flat angles P-C4'-P energy: -34.169 tors. eta vs tors. theta energy: -44.079 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: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -763.968054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.968054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.768054 (E_RNA) where: Base-Base interactions energy: -414.236 where: short stacking energy: -159.988 Base-Backbone interact. energy: -3.241 local terms energy: -213.291079 where: bonds (distance) C4'-P energy: -44.681 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -43.846 flat angles P-C4'-P energy: -34.132 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: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -767.728002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.728002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.728002 (E_RNA) where: Base-Base interactions energy: -435.052 where: short stacking energy: -168.831 Base-Backbone interact. energy: -3.083 local terms energy: -203.593823 where: bonds (distance) C4'-P energy: -40.737 bonds (distance) P-C4' energy: -45.635 flat angles C4'-P-C4' energy: -41.058 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -46.544 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -762.331800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.331800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.931800 (E_RNA) where: Base-Base interactions energy: -419.978 where: short stacking energy: -166.001 Base-Backbone interact. energy: -3.127 local terms energy: -207.827469 where: bonds (distance) C4'-P energy: -44.677 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -45.135 flat angles P-C4'-P energy: -29.876 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: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -748.776826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.776826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.376826 (E_RNA) where: Base-Base interactions energy: -406.712 where: short stacking energy: -156.270 Base-Backbone interact. energy: -3.311 local terms energy: -207.353664 where: bonds (distance) C4'-P energy: -40.569 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -44.735 flat angles P-C4'-P energy: -32.633 tors. eta vs tors. theta energy: -44.222 Dist. restrs. and SS energy: -131.400 (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: 244 Temperature: 1.300000 Total energy: -746.068278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.068278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.668278 (E_RNA) where: Base-Base interactions energy: -413.513 where: short stacking energy: -159.071 Base-Backbone interact. energy: -2.981 local terms energy: -198.174729 where: bonds (distance) C4'-P energy: -40.106 bonds (distance) P-C4' energy: -41.379 flat angles C4'-P-C4' energy: -44.531 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -45.118 Dist. restrs. and SS energy: -131.400 (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: 244 Temperature: 1.350000 Total energy: -741.739929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.739929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.939929 (E_RNA) where: Base-Base interactions energy: -407.810 where: short stacking energy: -158.254 Base-Backbone interact. energy: -1.160 local terms energy: -204.969284 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -40.904 flat angles C4'-P-C4' energy: -38.804 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -46.354 Dist. restrs. and SS energy: -127.800 (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: 245 Temperature: 0.900000 Total energy: -782.753889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.753889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.353889 (E_RNA) where: Base-Base interactions energy: -436.918 where: short stacking energy: -167.973 Base-Backbone interact. energy: -3.204 local terms energy: -211.232631 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -45.018 flat angles P-C4'-P energy: -34.193 tors. eta vs tors. theta energy: -45.663 Dist. restrs. and SS energy: -131.400 (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: 245 Temperature: 0.950000 Total energy: -786.467008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.467008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.067008 (E_RNA) where: Base-Base interactions energy: -440.675 where: short stacking energy: -176.811 Base-Backbone interact. energy: -3.003 local terms energy: -211.389023 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -33.897 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: -131.400 (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: 245 Temperature: 1.000000 Total energy: -786.001915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.001915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.401915 (E_RNA) where: Base-Base interactions energy: -439.699 where: short stacking energy: -167.731 Base-Backbone interact. energy: -3.202 local terms energy: -213.500532 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -41.843 flat angles C4'-P-C4' energy: -42.130 flat angles P-C4'-P energy: -34.560 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: -129.600 (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: -774.068421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.068421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.868421 (E_RNA) where: Base-Base interactions energy: -434.051 where: short stacking energy: -168.254 Base-Backbone interact. energy: -3.100 local terms energy: -203.716916 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -40.670 flat angles C4'-P-C4' energy: -43.612 flat angles P-C4'-P energy: -29.282 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: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -772.775883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.775883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.175883 (E_RNA) where: Base-Base interactions energy: -428.870 where: short stacking energy: -164.070 Base-Backbone interact. energy: -3.035 local terms energy: -211.271779 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -43.317 flat angles P-C4'-P energy: -33.541 tors. eta vs tors. theta energy: -44.525 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: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -769.329285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.329285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.929285 (E_RNA) where: Base-Base interactions energy: -419.869 where: short stacking energy: -162.833 Base-Backbone interact. energy: -2.929 local terms energy: -215.130793 where: bonds (distance) C4'-P energy: -45.117 bonds (distance) P-C4' energy: -44.760 flat angles C4'-P-C4' energy: -44.754 flat angles P-C4'-P energy: -34.528 tors. eta vs tors. theta energy: -45.972 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: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -762.992120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.992120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.392120 (E_RNA) where: Base-Base interactions energy: -416.892 where: short stacking energy: -158.593 Base-Backbone interact. energy: -2.935 local terms energy: -213.565135 where: bonds (distance) C4'-P energy: -44.406 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -41.222 flat angles P-C4'-P energy: -36.353 tors. eta vs tors. theta energy: -48.771 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: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -751.512395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.512395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.312395 (E_RNA) where: Base-Base interactions energy: -403.633 where: short stacking energy: -151.401 Base-Backbone interact. energy: -4.958 local terms energy: -209.721106 where: bonds (distance) C4'-P energy: -48.328 bonds (distance) P-C4' energy: -40.890 flat angles C4'-P-C4' energy: -43.813 flat angles P-C4'-P energy: -34.232 tors. eta vs tors. theta energy: -42.458 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: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -759.109925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.109925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.109925 (E_RNA) where: Base-Base interactions energy: -424.906 where: short stacking energy: -159.530 Base-Backbone interact. energy: -3.808 local terms energy: -204.395680 where: bonds (distance) C4'-P energy: -42.380 bonds (distance) P-C4' energy: -39.530 flat angles C4'-P-C4' energy: -43.168 flat angles P-C4'-P energy: -34.262 tors. eta vs tors. theta energy: -45.056 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -752.743583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.743583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.343583 (E_RNA) where: Base-Base interactions energy: -416.685 where: short stacking energy: -152.327 Base-Backbone interact. energy: -2.529 local terms energy: -202.130429 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -45.673 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: -41.447 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: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -786.016851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.016851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.616851 (E_RNA) where: Base-Base interactions energy: -437.548 where: short stacking energy: -175.167 Base-Backbone interact. energy: -4.039 local terms energy: -213.029888 where: bonds (distance) C4'-P energy: -43.170 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -40.431 flat angles P-C4'-P energy: -34.370 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: -131.400 (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: 246 Temperature: 0.950000 Total energy: -776.089703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.089703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.889703 (E_RNA) where: Base-Base interactions energy: -432.291 where: short stacking energy: -166.606 Base-Backbone interact. energy: -2.987 local terms energy: -207.611006 where: bonds (distance) C4'-P energy: -46.340 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -44.278 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: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -780.679336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.679336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.479336 (E_RNA) where: Base-Base interactions energy: -431.856 where: short stacking energy: -173.194 Base-Backbone interact. energy: -2.896 local terms energy: -212.727053 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -40.301 flat angles C4'-P-C4' energy: -42.973 flat angles P-C4'-P energy: -33.915 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -773.293323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.293323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.893323 (E_RNA) where: Base-Base interactions energy: -430.735 where: short stacking energy: -162.424 Base-Backbone interact. energy: -2.993 local terms energy: -208.165194 where: bonds (distance) C4'-P energy: -45.638 bonds (distance) P-C4' energy: -39.826 flat angles C4'-P-C4' energy: -42.888 flat angles P-C4'-P energy: -34.156 tors. eta vs tors. theta energy: -45.657 Dist. restrs. and SS energy: -131.400 (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: 246 Temperature: 1.100000 Total energy: -765.717817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.717817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.117817 (E_RNA) where: Base-Base interactions energy: -425.952 where: short stacking energy: -167.894 Base-Backbone interact. energy: -2.952 local terms energy: -207.213536 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -40.897 flat angles C4'-P-C4' energy: -41.730 flat angles P-C4'-P energy: -34.778 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: 6, replica: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -760.544260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.544260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.144260 (E_RNA) where: Base-Base interactions energy: -416.360 where: short stacking energy: -164.674 Base-Backbone interact. energy: -3.066 local terms energy: -209.718340 where: bonds (distance) C4'-P energy: -39.432 bonds (distance) P-C4' energy: -41.661 flat angles C4'-P-C4' energy: -47.519 flat angles P-C4'-P energy: -33.446 tors. eta vs tors. theta energy: -47.660 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: 7, replica: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -761.868821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.868821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.668821 (E_RNA) where: Base-Base interactions energy: -417.338 where: short stacking energy: -148.539 Base-Backbone interact. energy: -3.000 local terms energy: -208.330408 where: bonds (distance) C4'-P energy: -45.658 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -44.767 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -44.248 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: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -754.856659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.856659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.456659 (E_RNA) where: Base-Base interactions energy: -417.695 where: short stacking energy: -160.218 Base-Backbone interact. energy: -3.789 local terms energy: -201.972898 where: bonds (distance) C4'-P energy: -41.013 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -38.300 flat angles P-C4'-P energy: -32.070 tors. eta vs tors. theta energy: -47.183 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: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -767.241015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.241015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.841015 (E_RNA) where: Base-Base interactions energy: -423.800 where: short stacking energy: -165.939 Base-Backbone interact. energy: -3.218 local terms energy: -208.823299 where: bonds (distance) C4'-P energy: -45.111 bonds (distance) P-C4' energy: -44.350 flat angles C4'-P-C4' energy: -41.375 flat angles P-C4'-P energy: -31.100 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: -131.400 (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: 246 Temperature: 1.350000 Total energy: -738.629522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.629522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.629522 (E_RNA) where: Base-Base interactions energy: -415.662 where: short stacking energy: -168.394 Base-Backbone interact. energy: -0.292 local terms energy: -196.675813 where: bonds (distance) C4'-P energy: -38.138 bonds (distance) P-C4' energy: -43.725 flat angles C4'-P-C4' energy: -39.264 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -45.159 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -789.158619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.158619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.758619 (E_RNA) where: Base-Base interactions energy: -435.255 where: short stacking energy: -169.145 Base-Backbone interact. energy: -4.323 local terms energy: -218.181001 where: bonds (distance) C4'-P energy: -45.837 bonds (distance) P-C4' energy: -43.839 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -35.691 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: -131.400 (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: 247 Temperature: 0.950000 Total energy: -771.048841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.048841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.648841 (E_RNA) where: Base-Base interactions energy: -428.623 where: short stacking energy: -168.293 Base-Backbone interact. energy: -2.998 local terms energy: -208.028626 where: bonds (distance) C4'-P energy: -42.761 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -42.335 flat angles P-C4'-P energy: -36.760 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: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -772.814090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.814090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.214090 (E_RNA) where: Base-Base interactions energy: -426.703 where: short stacking energy: -167.066 Base-Backbone interact. energy: -3.017 local terms energy: -213.494250 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -40.897 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -50.091 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: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -771.275934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.275934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.875934 (E_RNA) where: Base-Base interactions energy: -426.149 where: short stacking energy: -165.714 Base-Backbone interact. energy: -2.933 local terms energy: -210.793559 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -44.480 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -47.921 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: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -774.843849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.843849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.043849 (E_RNA) where: Base-Base interactions energy: -438.755 where: short stacking energy: -171.411 Base-Backbone interact. energy: -2.689 local terms energy: -205.599417 where: bonds (distance) C4'-P energy: -46.378 bonds (distance) P-C4' energy: -37.251 flat angles C4'-P-C4' energy: -41.201 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -47.850 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: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -760.177166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.177166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.777166 (E_RNA) where: Base-Base interactions energy: -419.366 where: short stacking energy: -156.157 Base-Backbone interact. energy: -2.998 local terms energy: -206.413338 where: bonds (distance) C4'-P energy: -45.193 bonds (distance) P-C4' energy: -44.418 flat angles C4'-P-C4' energy: -41.552 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -45.988 Dist. restrs. and SS energy: -131.400 (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: 247 Temperature: 1.200000 Total energy: -758.575043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.575043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.975043 (E_RNA) where: Base-Base interactions energy: -417.089 where: short stacking energy: -165.945 Base-Backbone interact. energy: -4.089 local terms energy: -207.796937 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -39.936 flat angles C4'-P-C4' energy: -41.336 flat angles P-C4'-P energy: -34.238 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: -129.600 (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: 247 Temperature: 1.250000 Total energy: -753.840081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.840081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.440081 (E_RNA) where: Base-Base interactions energy: -415.179 where: short stacking energy: -153.045 Base-Backbone interact. energy: -3.102 local terms energy: -204.159444 where: bonds (distance) C4'-P energy: -45.033 bonds (distance) P-C4' energy: -38.875 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -33.724 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: 9, replica: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -761.036066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.036066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.036066 (E_RNA) where: Base-Base interactions energy: -422.100 where: short stacking energy: -156.624 Base-Backbone interact. energy: -3.300 local terms energy: -209.635696 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -45.589 flat angles P-C4'-P energy: -35.628 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: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -739.695151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.695151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.695151 (E_RNA) where: Base-Base interactions energy: -404.634 where: short stacking energy: -162.380 Base-Backbone interact. energy: -3.040 local terms energy: -206.021779 where: bonds (distance) C4'-P energy: -47.596 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -39.629 flat angles P-C4'-P energy: -31.019 tors. eta vs tors. theta energy: -44.853 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -783.662397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.662397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.262397 (E_RNA) where: Base-Base interactions energy: -436.206 where: short stacking energy: -167.713 Base-Backbone interact. energy: -3.604 local terms energy: -212.452198 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -42.459 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -45.857 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: 2, replica: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -786.288496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.288496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.888496 (E_RNA) where: Base-Base interactions energy: -435.270 where: short stacking energy: -169.896 Base-Backbone interact. energy: -4.197 local terms energy: -215.421434 where: bonds (distance) C4'-P energy: -46.230 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -42.711 flat angles P-C4'-P energy: -32.896 tors. eta vs tors. theta energy: -49.666 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: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -777.383924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.383924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.583924 (E_RNA) where: Base-Base interactions energy: -430.759 where: short stacking energy: -172.177 Base-Backbone interact. energy: -3.016 local terms energy: -215.809162 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -44.667 flat angles P-C4'-P energy: -31.972 tors. eta vs tors. theta energy: -50.028 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: 4, replica: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -776.276405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.276405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.076405 (E_RNA) where: Base-Base interactions energy: -431.700 where: short stacking energy: -172.595 Base-Backbone interact. energy: -2.586 local terms energy: -208.790122 where: bonds (distance) C4'-P energy: -44.662 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -42.240 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -47.064 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: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -763.273200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.273200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.273200 (E_RNA) where: Base-Base interactions energy: -421.403 where: short stacking energy: -166.262 Base-Backbone interact. energy: -3.002 local terms energy: -212.868312 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -43.447 flat angles C4'-P-C4' energy: -43.006 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -48.037 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: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -768.287393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.287393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.087393 (E_RNA) where: Base-Base interactions energy: -424.643 where: short stacking energy: -167.390 Base-Backbone interact. energy: -2.815 local terms energy: -207.628982 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -40.275 flat angles C4'-P-C4' energy: -42.864 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -48.352 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: 248 Temperature: 1.200000 Total energy: -760.302644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.302644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.102644 (E_RNA) where: Base-Base interactions energy: -411.806 where: short stacking energy: -155.672 Base-Backbone interact. energy: -1.516 local terms energy: -213.780183 where: bonds (distance) C4'-P energy: -46.843 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -45.848 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -44.931 Dist. restrs. and SS energy: -133.200 (S_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: 248 Temperature: 1.250000 Total energy: -762.225131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.225131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.825131 (E_RNA) where: Base-Base interactions energy: -422.214 where: short stacking energy: -164.089 Base-Backbone interact. energy: -2.994 local terms energy: -205.616782 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -41.173 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -34.574 tors. eta vs tors. theta energy: -48.082 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: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -758.816651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.816651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.816651 (E_RNA) where: Base-Base interactions energy: -422.156 where: short stacking energy: -162.455 Base-Backbone interact. energy: -3.586 local terms energy: -207.074853 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -42.230 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -46.172 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -743.322376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.322376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.522376 (E_RNA) where: Base-Base interactions energy: -412.487 where: short stacking energy: -162.334 Base-Backbone interact. energy: -3.171 local terms energy: -199.864341 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -41.010 flat angles C4'-P-C4' energy: -37.589 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -45.510 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: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -784.376679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.376679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.176679 (E_RNA) where: Base-Base interactions energy: -435.089 where: short stacking energy: -172.986 Base-Backbone interact. energy: -3.070 local terms energy: -213.017597 where: bonds (distance) C4'-P energy: -43.849 bonds (distance) P-C4' energy: -41.925 flat angles C4'-P-C4' energy: -45.421 flat angles P-C4'-P energy: -35.673 tors. eta vs tors. theta energy: -46.149 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: 249 Temperature: 0.950000 Total energy: -784.492240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.492240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.092240 (E_RNA) where: Base-Base interactions energy: -435.974 where: short stacking energy: -170.999 Base-Backbone interact. energy: -3.028 local terms energy: -214.090008 where: bonds (distance) C4'-P energy: -46.631 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -40.980 flat angles P-C4'-P energy: -34.151 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: -131.400 (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: 249 Temperature: 1.000000 Total energy: -764.736457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.736457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.936457 (E_RNA) where: Base-Base interactions energy: -424.331 where: short stacking energy: -168.233 Base-Backbone interact. energy: -3.115 local terms energy: -209.489802 where: bonds (distance) C4'-P energy: -43.577 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -46.151 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -45.724 Dist. restrs. and SS energy: -127.800 (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: 249 Temperature: 1.050000 Total energy: -770.242726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.242726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.442726 (E_RNA) where: Base-Base interactions energy: -422.087 where: short stacking energy: -163.084 Base-Backbone interact. energy: -2.916 local terms energy: -217.439535 where: bonds (distance) C4'-P energy: -46.951 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -45.826 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: -127.800 (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: 249 Temperature: 1.100000 Total energy: -765.016194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.016194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.816194 (E_RNA) where: Base-Base interactions energy: -414.646 where: short stacking energy: -158.236 Base-Backbone interact. energy: -3.457 local terms energy: -213.712568 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -45.811 flat angles P-C4'-P energy: -30.543 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: 6, replica: 8 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -750.453643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.453643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.853643 (E_RNA) where: Base-Base interactions energy: -408.486 where: short stacking energy: -158.179 Base-Backbone interact. energy: -3.010 local terms energy: -209.358058 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -42.309 flat angles P-C4'-P energy: -32.681 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: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -758.444151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.444151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.044151 (E_RNA) where: Base-Base interactions energy: -419.573 where: short stacking energy: -165.094 Base-Backbone interact. energy: -2.867 local terms energy: -204.603490 where: bonds (distance) C4'-P energy: -39.434 bonds (distance) P-C4' energy: -39.249 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -34.891 tors. eta vs tors. theta energy: -45.989 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: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -758.277938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.277938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.077938 (E_RNA) where: Base-Base interactions energy: -416.052 where: short stacking energy: -155.435 Base-Backbone interact. energy: -3.168 local terms energy: -205.857383 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -41.383 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -43.492 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: 9, replica: 6 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -756.505339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.505339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.105339 (E_RNA) where: Base-Base interactions energy: -419.352 where: short stacking energy: -165.075 Base-Backbone interact. energy: -2.637 local terms energy: -203.116641 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -42.483 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -43.721 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: 10, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -748.801013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.801013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.401013 (E_RNA) where: Base-Base interactions energy: -408.943 where: short stacking energy: -154.852 Base-Backbone interact. energy: -3.139 local terms energy: -205.318592 where: bonds (distance) C4'-P energy: -45.438 bonds (distance) P-C4' energy: -40.900 flat angles C4'-P-C4' energy: -40.701 flat angles P-C4'-P energy: -34.617 tors. eta vs tors. theta energy: -43.662 Dist. restrs. and SS energy: -131.400 (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: 250 Temperature: 0.900000 Total energy: -777.944957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.944957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.744957 (E_RNA) where: Base-Base interactions energy: -431.284 where: short stacking energy: -165.328 Base-Backbone interact. energy: -2.938 local terms energy: -210.522442 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -43.088 flat angles C4'-P-C4' energy: -40.076 flat angles P-C4'-P energy: -32.070 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: 2, replica: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -786.533585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.533585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.133585 (E_RNA) where: Base-Base interactions energy: -437.258 where: short stacking energy: -169.463 Base-Backbone interact. energy: -4.464 local terms energy: -213.411656 where: bonds (distance) C4'-P energy: -43.274 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -43.873 flat angles P-C4'-P energy: -35.139 tors. eta vs tors. theta energy: -49.351 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: 3, replica: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -776.260129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.260129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.460129 (E_RNA) where: Base-Base interactions energy: -433.753 where: short stacking energy: -170.000 Base-Backbone interact. energy: -3.135 local terms energy: -211.572917 where: bonds (distance) C4'-P energy: -45.961 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -43.216 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -47.083 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: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -769.659424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.659424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.259424 (E_RNA) where: Base-Base interactions energy: -426.819 where: short stacking energy: -168.664 Base-Backbone interact. energy: -0.174 local terms energy: -211.266165 where: bonds (distance) C4'-P energy: -47.633 bonds (distance) P-C4' energy: -42.632 flat angles C4'-P-C4' energy: -40.624 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: -131.400 (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: 250 Temperature: 1.100000 Total energy: -759.551936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.551936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.351936 (E_RNA) where: Base-Base interactions energy: -415.347 where: short stacking energy: -156.274 Base-Backbone interact. energy: -2.467 local terms energy: -208.537047 where: bonds (distance) C4'-P energy: -47.816 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -42.091 flat angles P-C4'-P energy: -30.577 tors. eta vs tors. theta energy: -44.647 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: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -764.476836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.476836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.276836 (E_RNA) where: Base-Base interactions energy: -417.883 where: short stacking energy: -162.482 Base-Backbone interact. energy: -2.959 local terms energy: -210.434541 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -45.452 flat angles C4'-P-C4' energy: -43.961 flat angles P-C4'-P energy: -31.455 tors. eta vs tors. theta energy: -45.233 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: 7, replica: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -764.945430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.945430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.545430 (E_RNA) where: Base-Base interactions energy: -425.686 where: short stacking energy: -168.144 Base-Backbone interact. energy: -2.100 local terms energy: -205.759503 where: bonds (distance) C4'-P energy: -42.711 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -41.424 flat angles P-C4'-P energy: -31.618 tors. eta vs tors. theta energy: -48.528 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: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -756.470076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.470076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.270076 (E_RNA) where: Base-Base interactions energy: -416.759 where: short stacking energy: -155.851 Base-Backbone interact. energy: -2.506 local terms energy: -204.004997 where: bonds (distance) C4'-P energy: -46.515 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -31.261 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: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -764.047364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.047364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.647364 (E_RNA) where: Base-Base interactions energy: -420.513 where: short stacking energy: -165.500 Base-Backbone interact. energy: -2.581 local terms energy: -209.553050 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -41.633 flat angles C4'-P-C4' energy: -43.933 flat angles P-C4'-P energy: -32.869 tors. eta vs tors. theta energy: -48.361 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: 10, replica: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -749.578623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.578623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.978623 (E_RNA) where: Base-Base interactions energy: -409.671 where: short stacking energy: -151.341 Base-Backbone interact. energy: -3.076 local terms energy: -207.231189 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -41.341 flat angles C4'-P-C4' energy: -44.198 flat angles P-C4'-P energy: -32.902 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: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -792.463269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.463269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.063269 (E_RNA) where: Base-Base interactions energy: -438.887 where: short stacking energy: -170.078 Base-Backbone interact. energy: -5.279 local terms energy: -216.896926 where: bonds (distance) C4'-P energy: -46.719 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -39.757 flat angles P-C4'-P energy: -35.956 tors. eta vs tors. theta energy: -51.271 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: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -778.848598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.848598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.848598 (E_RNA) where: Base-Base interactions energy: -432.210 where: short stacking energy: -164.742 Base-Backbone interact. energy: -3.116 local terms energy: -217.522920 where: bonds (distance) C4'-P energy: -45.303 bonds (distance) P-C4' energy: -44.235 flat angles C4'-P-C4' energy: -46.424 flat angles P-C4'-P energy: -34.758 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -784.599122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.599122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.399122 (E_RNA) where: Base-Base interactions energy: -442.063 where: short stacking energy: -169.611 Base-Backbone interact. energy: -3.037 local terms energy: -206.299203 where: bonds (distance) C4'-P energy: -46.429 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -40.896 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -47.641 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: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -773.146332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.146332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.946332 (E_RNA) where: Base-Base interactions energy: -426.503 where: short stacking energy: -166.150 Base-Backbone interact. energy: -3.013 local terms energy: -210.429943 where: bonds (distance) C4'-P energy: -44.254 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -33.176 tors. eta vs tors. theta energy: -48.298 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: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -765.241646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.241646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.441646 (E_RNA) where: Base-Base interactions energy: -420.044 where: short stacking energy: -164.319 Base-Backbone interact. energy: -2.430 local terms energy: -214.967247 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -43.857 flat angles C4'-P-C4' energy: -41.431 flat angles P-C4'-P energy: -34.262 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: -127.800 (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: 251 Temperature: 1.150000 Total energy: -768.448892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.448892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.048892 (E_RNA) where: Base-Base interactions energy: -429.232 where: short stacking energy: -158.725 Base-Backbone interact. energy: -3.112 local terms energy: -204.704660 where: bonds (distance) C4'-P energy: -43.713 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -39.034 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -46.340 Dist. restrs. and SS energy: -131.400 (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: 251 Temperature: 1.200000 Total energy: -760.859361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.859361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.659361 (E_RNA) where: Base-Base interactions energy: -417.073 where: short stacking energy: -158.846 Base-Backbone interact. energy: -2.508 local terms energy: -208.077587 where: bonds (distance) C4'-P energy: -43.145 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -42.438 flat angles P-C4'-P energy: -35.657 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: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -771.691871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.691871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.091871 (E_RNA) where: Base-Base interactions energy: -429.903 where: short stacking energy: -163.712 Base-Backbone interact. energy: -1.632 local terms energy: -210.556764 where: bonds (distance) C4'-P energy: -45.322 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -43.333 flat angles P-C4'-P energy: -33.328 tors. eta vs tors. theta energy: -45.822 Dist. restrs. and SS energy: -129.600 (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: 251 Temperature: 1.300000 Total energy: -757.080376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.080376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.680376 (E_RNA) where: Base-Base interactions energy: -410.545 where: short stacking energy: -154.910 Base-Backbone interact. energy: -3.015 local terms energy: -212.120594 where: bonds (distance) C4'-P energy: -47.078 bonds (distance) P-C4' energy: -39.988 flat angles C4'-P-C4' energy: -43.340 flat angles P-C4'-P energy: -32.093 tors. eta vs tors. theta energy: -49.622 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: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -750.438410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.438410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.438410 (E_RNA) where: Base-Base interactions energy: -420.611 where: short stacking energy: -162.023 Base-Backbone interact. energy: -1.876 local terms energy: -201.951526 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -43.447 flat angles C4'-P-C4' energy: -40.407 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -789.483659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.483659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.083659 (E_RNA) where: Base-Base interactions energy: -434.981 where: short stacking energy: -168.977 Base-Backbone interact. energy: -2.914 local terms energy: -220.189120 where: bonds (distance) C4'-P energy: -47.919 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -45.566 flat angles P-C4'-P energy: -34.139 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: -131.400 (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: 252 Temperature: 0.950000 Total energy: -772.130923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.130923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.130923 (E_RNA) where: Base-Base interactions energy: -431.647 where: short stacking energy: -159.725 Base-Backbone interact. energy: -3.018 local terms energy: -211.465660 where: bonds (distance) C4'-P energy: -48.320 bonds (distance) P-C4' energy: -41.809 flat angles C4'-P-C4' energy: -45.432 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -787.242596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.242596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.042596 (E_RNA) where: Base-Base interactions energy: -440.402 where: short stacking energy: -168.539 Base-Backbone interact. energy: -4.111 local terms energy: -209.529796 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -42.374 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -51.725 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: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -776.440900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.440900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.040900 (E_RNA) where: Base-Base interactions energy: -426.118 where: short stacking energy: -160.616 Base-Backbone interact. energy: -3.555 local terms energy: -215.367719 where: bonds (distance) C4'-P energy: -47.981 bonds (distance) P-C4' energy: -44.998 flat angles C4'-P-C4' energy: -42.336 flat angles P-C4'-P energy: -33.466 tors. eta vs tors. theta energy: -46.586 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: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -766.224972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.224972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.424972 (E_RNA) where: Base-Base interactions energy: -421.941 where: short stacking energy: -163.609 Base-Backbone interact. energy: -3.135 local terms energy: -213.349266 where: bonds (distance) C4'-P energy: -46.432 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -46.415 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: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -765.319737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.319737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.919737 (E_RNA) where: Base-Base interactions energy: -424.733 where: short stacking energy: -160.129 Base-Backbone interact. energy: -3.357 local terms energy: -205.829655 where: bonds (distance) C4'-P energy: -47.475 bonds (distance) P-C4' energy: -39.288 flat angles C4'-P-C4' energy: -39.886 flat angles P-C4'-P energy: -32.823 tors. eta vs tors. theta energy: -46.357 Dist. restrs. and SS energy: -131.400 (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: 252 Temperature: 1.200000 Total energy: -771.844939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.844939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.644939 (E_RNA) where: Base-Base interactions energy: -426.551 where: short stacking energy: -161.033 Base-Backbone interact. energy: -2.573 local terms energy: -209.521103 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -42.857 flat angles C4'-P-C4' energy: -43.382 flat angles P-C4'-P energy: -35.235 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: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -750.837388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.837388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.637388 (E_RNA) where: Base-Base interactions energy: -408.144 where: short stacking energy: -149.662 Base-Backbone interact. energy: -2.960 local terms energy: -206.533426 where: bonds (distance) C4'-P energy: -45.935 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -40.879 flat angles P-C4'-P energy: -32.209 tors. eta vs tors. theta energy: -43.256 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: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -757.227957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.227957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.827957 (E_RNA) where: Base-Base interactions energy: -426.456 where: short stacking energy: -163.855 Base-Backbone interact. energy: -3.009 local terms energy: -196.363054 where: bonds (distance) C4'-P energy: -40.720 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -39.305 flat angles P-C4'-P energy: -32.240 tors. eta vs tors. theta energy: -43.575 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: 10, replica: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -753.645093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.645093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.445093 (E_RNA) where: Base-Base interactions energy: -406.908 where: short stacking energy: -153.860 Base-Backbone interact. energy: -3.016 local terms energy: -210.520541 where: bonds (distance) C4'-P energy: -47.480 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -42.332 flat angles P-C4'-P energy: -30.312 tors. eta vs tors. theta energy: -47.339 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: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -781.546159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.546159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.146159 (E_RNA) where: Base-Base interactions energy: -431.443 where: short stacking energy: -168.371 Base-Backbone interact. energy: -2.959 local terms energy: -215.743753 where: bonds (distance) C4'-P energy: -48.159 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -41.367 flat angles P-C4'-P energy: -34.150 tors. eta vs tors. theta energy: -46.147 Dist. restrs. and SS energy: -131.400 (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: 253 Temperature: 0.950000 Total energy: -772.963601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.963601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.963601 (E_RNA) where: Base-Base interactions energy: -431.732 where: short stacking energy: -166.789 Base-Backbone interact. energy: -2.966 local terms energy: -212.265903 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -44.191 flat angles P-C4'-P energy: -33.514 tors. eta vs tors. theta energy: -43.962 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -777.132517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.132517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.732517 (E_RNA) where: Base-Base interactions energy: -430.213 where: short stacking energy: -168.405 Base-Backbone interact. energy: -2.936 local terms energy: -212.583154 where: bonds (distance) C4'-P energy: -42.672 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -44.982 flat angles P-C4'-P energy: -34.819 tors. eta vs tors. theta energy: -45.729 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: 4, replica: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -775.773568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.773568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.373568 (E_RNA) where: Base-Base interactions energy: -427.095 where: short stacking energy: -168.176 Base-Backbone interact. energy: -3.096 local terms energy: -214.182270 where: bonds (distance) C4'-P energy: -44.653 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -43.867 flat angles P-C4'-P energy: -34.381 tors. eta vs tors. theta energy: -47.997 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: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -762.532541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.532541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.132541 (E_RNA) where: Base-Base interactions energy: -422.093 where: short stacking energy: -162.228 Base-Backbone interact. energy: -0.295 local terms energy: -208.744131 where: bonds (distance) C4'-P energy: -45.396 bonds (distance) P-C4' energy: -40.594 flat angles C4'-P-C4' energy: -43.611 flat angles P-C4'-P energy: -35.369 tors. eta vs tors. theta energy: -43.774 Dist. restrs. and SS energy: -131.400 (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: 253 Temperature: 1.150000 Total energy: -767.211702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.211702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.011702 (E_RNA) where: Base-Base interactions energy: -421.683 where: short stacking energy: -162.724 Base-Backbone interact. energy: -3.034 local terms energy: -209.295062 where: bonds (distance) C4'-P energy: -42.674 bonds (distance) P-C4' energy: -44.268 flat angles C4'-P-C4' energy: -43.668 flat angles P-C4'-P energy: -33.777 tors. eta vs tors. theta energy: -44.909 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: 7, replica: 7 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -757.519390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.519390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.919390 (E_RNA) where: Base-Base interactions energy: -412.663 where: short stacking energy: -159.785 Base-Backbone interact. energy: -1.726 local terms energy: -213.530336 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -42.949 flat angles C4'-P-C4' energy: -44.286 flat angles P-C4'-P energy: -32.248 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: -129.600 (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: 253 Temperature: 1.250000 Total energy: -769.371999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.371999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.971999 (E_RNA) where: Base-Base interactions energy: -426.030 where: short stacking energy: -164.095 Base-Backbone interact. energy: -3.021 local terms energy: -208.921271 where: bonds (distance) C4'-P energy: -42.420 bonds (distance) P-C4' energy: -44.129 flat angles C4'-P-C4' energy: -41.876 flat angles P-C4'-P energy: -34.945 tors. eta vs tors. theta energy: -45.550 Dist. restrs. and SS energy: -131.400 (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: 253 Temperature: 1.300000 Total energy: -760.474999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.474999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.874999 (E_RNA) where: Base-Base interactions energy: -414.635 where: short stacking energy: -154.824 Base-Backbone interact. energy: -2.923 local terms energy: -213.316782 where: bonds (distance) C4'-P energy: -44.465 bonds (distance) P-C4' energy: -45.148 flat angles C4'-P-C4' energy: -44.316 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -44.559 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: 10, replica: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -740.570280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.570280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.170280 (E_RNA) where: Base-Base interactions energy: -399.727 where: short stacking energy: -147.619 Base-Backbone interact. energy: -3.121 local terms energy: -206.322396 where: bonds (distance) C4'-P energy: -46.899 bonds (distance) P-C4' energy: -37.638 flat angles C4'-P-C4' energy: -45.241 flat angles P-C4'-P energy: -32.083 tors. eta vs tors. theta energy: -44.461 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: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -781.759664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.759664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.559664 (E_RNA) where: Base-Base interactions energy: -428.097 where: short stacking energy: -163.244 Base-Backbone interact. energy: -3.052 local terms energy: -217.411313 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -44.719 flat angles P-C4'-P energy: -36.573 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: 2, replica: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -768.582738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.582738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.182738 (E_RNA) where: Base-Base interactions energy: -418.670 where: short stacking energy: -162.831 Base-Backbone interact. energy: -2.921 local terms energy: -215.591218 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -45.699 flat angles P-C4'-P energy: -33.635 tors. eta vs tors. theta energy: -44.925 Dist. restrs. and SS energy: -131.400 (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: 254 Temperature: 1.000000 Total energy: -777.396773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.396773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.996773 (E_RNA) where: Base-Base interactions energy: -434.117 where: short stacking energy: -167.949 Base-Backbone interact. energy: -1.440 local terms energy: -210.439776 where: bonds (distance) C4'-P energy: -45.091 bonds (distance) P-C4' energy: -41.675 flat angles C4'-P-C4' energy: -43.955 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: -131.400 (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: 254 Temperature: 1.050000 Total energy: -764.870736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.870736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.470736 (E_RNA) where: Base-Base interactions energy: -430.091 where: short stacking energy: -166.768 Base-Backbone interact. energy: -3.332 local terms energy: -200.047716 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -44.026 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -44.002 Dist. restrs. and SS energy: -131.400 (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: 254 Temperature: 1.100000 Total energy: -771.513767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.513767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.113767 (E_RNA) where: Base-Base interactions energy: -430.703 where: short stacking energy: -160.520 Base-Backbone interact. energy: -2.912 local terms energy: -206.497967 where: bonds (distance) C4'-P energy: -42.842 bonds (distance) P-C4' energy: -38.799 flat angles C4'-P-C4' energy: -45.263 flat angles P-C4'-P energy: -31.136 tors. eta vs tors. theta energy: -48.458 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: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -760.052392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.052392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.852392 (E_RNA) where: Base-Base interactions energy: -421.582 where: short stacking energy: -164.799 Base-Backbone interact. energy: -2.984 local terms energy: -202.286209 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -39.465 flat angles C4'-P-C4' energy: -40.810 flat angles P-C4'-P energy: -32.224 tors. eta vs tors. theta energy: -46.776 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: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -765.915133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.915133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.715133 (E_RNA) where: Base-Base interactions energy: -417.863 where: short stacking energy: -158.005 Base-Backbone interact. energy: -2.805 local terms energy: -212.047721 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -42.560 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -30.690 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: 8, replica: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -757.116145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.116145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.916145 (E_RNA) where: Base-Base interactions energy: -416.111 where: short stacking energy: -155.817 Base-Backbone interact. energy: -3.877 local terms energy: -203.928971 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -45.631 flat angles P-C4'-P energy: -30.650 tors. eta vs tors. theta energy: -40.902 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: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -744.657074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.657074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.257074 (E_RNA) where: Base-Base interactions energy: -402.367 where: short stacking energy: -156.571 Base-Backbone interact. energy: -2.872 local terms energy: -208.017452 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -44.777 flat angles P-C4'-P energy: -35.893 tors. eta vs tors. theta energy: -43.134 Dist. restrs. and SS energy: -131.400 (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: 254 Temperature: 1.350000 Total energy: -752.616666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.616666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.016666 (E_RNA) where: Base-Base interactions energy: -414.368 where: short stacking energy: -154.551 Base-Backbone interact. energy: -2.993 local terms energy: -205.655042 where: bonds (distance) C4'-P energy: -44.578 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -43.716 flat angles P-C4'-P energy: -31.764 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: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -788.840904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.840904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.440904 (E_RNA) where: Base-Base interactions energy: -439.271 where: short stacking energy: -173.047 Base-Backbone interact. energy: -4.450 local terms energy: -213.719247 where: bonds (distance) C4'-P energy: -46.333 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -39.005 flat angles P-C4'-P energy: -35.433 tors. eta vs tors. theta energy: -50.171 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: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -789.203469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.203469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.603469 (E_RNA) where: Base-Base interactions energy: -440.037 where: short stacking energy: -165.415 Base-Backbone interact. energy: -2.905 local terms energy: -216.661700 where: bonds (distance) C4'-P energy: -47.575 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -43.212 flat angles P-C4'-P energy: -33.145 tors. eta vs tors. theta energy: -47.986 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: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -770.791833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.791833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.391833 (E_RNA) where: Base-Base interactions energy: -424.347 where: short stacking energy: -166.875 Base-Backbone interact. energy: -3.933 local terms energy: -211.112021 where: bonds (distance) C4'-P energy: -44.486 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -45.389 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: -131.400 (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: 255 Temperature: 1.050000 Total energy: -772.836395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.836395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.636395 (E_RNA) where: Base-Base interactions energy: -424.938 where: short stacking energy: -161.612 Base-Backbone interact. energy: -2.951 local terms energy: -211.747086 where: bonds (distance) C4'-P energy: -46.564 bonds (distance) P-C4' energy: -43.433 flat angles C4'-P-C4' energy: -40.148 flat angles P-C4'-P energy: -34.632 tors. eta vs tors. theta energy: -46.969 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: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -762.487830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.487830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.287830 (E_RNA) where: Base-Base interactions energy: -413.519 where: short stacking energy: -156.984 Base-Backbone interact. energy: -2.966 local terms energy: -212.802921 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -42.512 flat angles C4'-P-C4' energy: -43.951 flat angles P-C4'-P energy: -34.077 tors. eta vs tors. theta energy: -45.561 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: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -764.818446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.818446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.218446 (E_RNA) where: Base-Base interactions energy: -417.726 where: short stacking energy: -157.154 Base-Backbone interact. energy: -1.988 local terms energy: -215.504424 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -45.957 flat angles P-C4'-P energy: -35.148 tors. eta vs tors. theta energy: -45.775 Dist. restrs. and SS energy: -129.600 (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: 255 Temperature: 1.200000 Total energy: -761.697879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.697879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.697879 (E_RNA) where: Base-Base interactions energy: -426.245 where: short stacking energy: -162.219 Base-Backbone interact. energy: -1.974 local terms energy: -207.478510 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -42.016 flat angles C4'-P-C4' energy: -44.129 flat angles P-C4'-P energy: -32.778 tors. eta vs tors. theta energy: -43.671 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -755.707237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.707237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.307237 (E_RNA) where: Base-Base interactions energy: -415.912 where: short stacking energy: -157.791 Base-Backbone interact. energy: -3.396 local terms energy: -204.998729 where: bonds (distance) C4'-P energy: -43.847 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -40.295 flat angles P-C4'-P energy: -31.863 tors. eta vs tors. theta energy: -44.004 Dist. restrs. and SS energy: -131.400 (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: 255 Temperature: 1.300000 Total energy: -743.815092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.815092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.215092 (E_RNA) where: Base-Base interactions energy: -411.943 where: short stacking energy: -156.247 Base-Backbone interact. energy: -3.793 local terms energy: -198.478231 where: bonds (distance) C4'-P energy: -46.999 bonds (distance) P-C4' energy: -36.628 flat angles C4'-P-C4' energy: -42.809 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -42.778 Dist. restrs. and SS energy: -129.600 (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: 255 Temperature: 1.350000 Total energy: -745.145909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.145909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.345909 (E_RNA) where: Base-Base interactions energy: -409.202 where: short stacking energy: -153.175 Base-Backbone interact. energy: -3.109 local terms energy: -205.035484 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -41.412 flat angles P-C4'-P energy: -30.097 tors. eta vs tors. theta energy: -42.364 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: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -784.728238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.728238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.528238 (E_RNA) where: Base-Base interactions energy: -434.389 where: short stacking energy: -164.220 Base-Backbone interact. energy: -3.013 local terms energy: -214.126703 where: bonds (distance) C4'-P energy: -45.799 bonds (distance) P-C4' energy: -43.114 flat angles C4'-P-C4' energy: -42.794 flat angles P-C4'-P energy: -34.414 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: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -782.007374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.007374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.407374 (E_RNA) where: Base-Base interactions energy: -435.286 where: short stacking energy: -164.547 Base-Backbone interact. energy: -3.816 local terms energy: -213.305267 where: bonds (distance) C4'-P energy: -46.448 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -41.316 flat angles P-C4'-P energy: -32.829 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: -129.600 (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: 256 Temperature: 1.000000 Total energy: -775.836437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.836437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.436437 (E_RNA) where: Base-Base interactions energy: -424.512 where: short stacking energy: -164.127 Base-Backbone interact. energy: -2.661 local terms energy: -217.263909 where: bonds (distance) C4'-P energy: -47.662 bonds (distance) P-C4' energy: -42.164 flat angles C4'-P-C4' energy: -45.987 flat angles P-C4'-P energy: -33.735 tors. eta vs tors. theta energy: -47.716 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: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -763.001688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.001688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.601688 (E_RNA) where: Base-Base interactions energy: -417.870 where: short stacking energy: -160.948 Base-Backbone interact. energy: -3.104 local terms energy: -210.627479 where: bonds (distance) C4'-P energy: -48.018 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -41.182 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -45.851 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: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -771.041812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.041812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.641812 (E_RNA) where: Base-Base interactions energy: -427.401 where: short stacking energy: -169.927 Base-Backbone interact. energy: -2.984 local terms energy: -209.256425 where: bonds (distance) C4'-P energy: -45.137 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -42.643 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -45.173 Dist. restrs. and SS energy: -131.400 (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: 256 Temperature: 1.150000 Total energy: -761.740812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.740812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.540812 (E_RNA) where: Base-Base interactions energy: -416.113 where: short stacking energy: -162.920 Base-Backbone interact. energy: -3.398 local terms energy: -209.030146 where: bonds (distance) C4'-P energy: -44.013 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -44.784 flat angles P-C4'-P energy: -33.733 tors. eta vs tors. theta energy: -46.151 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: 7, replica: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -762.270307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.270307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.870307 (E_RNA) where: Base-Base interactions energy: -422.856 where: short stacking energy: -166.920 Base-Backbone interact. energy: -2.067 local terms energy: -205.947813 where: bonds (distance) C4'-P energy: -46.483 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -43.554 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -46.979 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: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -749.533222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.533222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.133222 (E_RNA) where: Base-Base interactions energy: -410.407 where: short stacking energy: -158.087 Base-Backbone interact. energy: -2.976 local terms energy: -204.751050 where: bonds (distance) C4'-P energy: -42.161 bonds (distance) P-C4' energy: -38.979 flat angles C4'-P-C4' energy: -44.051 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -45.453 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: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -756.058287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.058287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.058287 (E_RNA) where: Base-Base interactions energy: -416.064 where: short stacking energy: -162.447 Base-Backbone interact. energy: -3.200 local terms energy: -210.794967 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -42.110 flat angles C4'-P-C4' energy: -43.760 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -44.579 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -740.116075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.116075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.916075 (E_RNA) where: Base-Base interactions energy: -399.701 where: short stacking energy: -147.888 Base-Backbone interact. energy: -3.293 local terms energy: -203.921896 where: bonds (distance) C4'-P energy: -45.452 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -32.743 tors. eta vs tors. theta energy: -45.957 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: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -779.848057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.848057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.448057 (E_RNA) where: Base-Base interactions energy: -431.678 where: short stacking energy: -166.621 Base-Backbone interact. energy: -3.854 local terms energy: -212.916768 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -39.154 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: -131.400 (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: 257 Temperature: 0.950000 Total energy: -771.786338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.786338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.386338 (E_RNA) where: Base-Base interactions energy: -423.797 where: short stacking energy: -166.358 Base-Backbone interact. energy: -4.142 local terms energy: -212.447206 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -43.483 flat angles C4'-P-C4' energy: -41.655 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: -131.400 (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: 257 Temperature: 1.000000 Total energy: -783.845573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.845573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.645573 (E_RNA) where: Base-Base interactions energy: -434.338 where: short stacking energy: -165.902 Base-Backbone interact. energy: -3.136 local terms energy: -213.171434 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -43.337 flat angles C4'-P-C4' energy: -45.036 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -777.284866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.284866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.084866 (E_RNA) where: Base-Base interactions energy: -423.132 where: short stacking energy: -159.867 Base-Backbone interact. energy: -3.384 local terms energy: -217.569128 where: bonds (distance) C4'-P energy: -47.973 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -34.699 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: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -779.155986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.155986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.755986 (E_RNA) where: Base-Base interactions energy: -438.127 where: short stacking energy: -170.607 Base-Backbone interact. energy: -2.972 local terms energy: -206.656791 where: bonds (distance) C4'-P energy: -44.893 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -42.196 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -49.375 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: 6, replica: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -765.699909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.699909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.499909 (E_RNA) where: Base-Base interactions energy: -429.288 where: short stacking energy: -161.772 Base-Backbone interact. energy: -3.697 local terms energy: -199.515346 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -41.857 flat angles C4'-P-C4' energy: -41.994 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -43.359 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: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -761.818711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.818711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.018711 (E_RNA) where: Base-Base interactions energy: -424.093 where: short stacking energy: -160.452 Base-Backbone interact. energy: -4.142 local terms energy: -205.783262 where: bonds (distance) C4'-P energy: -45.107 bonds (distance) P-C4' energy: -39.369 flat angles C4'-P-C4' energy: -43.789 flat angles P-C4'-P energy: -34.099 tors. eta vs tors. theta energy: -43.420 Dist. restrs. and SS energy: -127.800 (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: 257 Temperature: 1.250000 Total energy: -747.032350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.032350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.232350 (E_RNA) where: Base-Base interactions energy: -411.302 where: short stacking energy: -154.731 Base-Backbone interact. energy: -3.006 local terms energy: -204.924135 where: bonds (distance) C4'-P energy: -41.655 bonds (distance) P-C4' energy: -42.754 flat angles C4'-P-C4' energy: -43.620 flat angles P-C4'-P energy: -35.232 tors. eta vs tors. theta energy: -41.662 Dist. restrs. and SS energy: -127.800 (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: 257 Temperature: 1.300000 Total energy: -757.997186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.997186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.597186 (E_RNA) where: Base-Base interactions energy: -415.862 where: short stacking energy: -155.227 Base-Backbone interact. energy: -3.618 local terms energy: -207.116761 where: bonds (distance) C4'-P energy: -42.210 bonds (distance) P-C4' energy: -38.792 flat angles C4'-P-C4' energy: -44.213 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -47.307 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: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -754.494203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.494203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.894203 (E_RNA) where: Base-Base interactions energy: -422.105 where: short stacking energy: -158.336 Base-Backbone interact. energy: -3.015 local terms energy: -199.774779 where: bonds (distance) C4'-P energy: -43.480 bonds (distance) P-C4' energy: -42.271 flat angles C4'-P-C4' energy: -45.449 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -46.265 Dist. restrs. and SS energy: -129.600 (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: 258 Temperature: 0.900000 Total energy: -773.580083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.580083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.380083 (E_RNA) where: Base-Base interactions energy: -422.096 where: short stacking energy: -164.193 Base-Backbone interact. energy: -3.807 local terms energy: -214.476757 where: bonds (distance) C4'-P energy: -45.807 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -36.025 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: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -777.189594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.189594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.789594 (E_RNA) where: Base-Base interactions energy: -427.764 where: short stacking energy: -163.028 Base-Backbone interact. energy: -3.011 local terms energy: -215.014254 where: bonds (distance) C4'-P energy: -47.550 bonds (distance) P-C4' energy: -43.048 flat angles C4'-P-C4' energy: -43.333 flat angles P-C4'-P energy: -34.641 tors. eta vs tors. theta energy: -46.442 Dist. restrs. and SS energy: -131.400 (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: 258 Temperature: 1.000000 Total energy: -786.140822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.140822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.740822 (E_RNA) where: Base-Base interactions energy: -436.555 where: short stacking energy: -164.707 Base-Backbone interact. energy: -2.981 local terms energy: -215.204270 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -43.304 flat angles P-C4'-P energy: -33.242 tors. eta vs tors. theta energy: -49.045 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: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -774.113500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.113500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.313500 (E_RNA) where: Base-Base interactions energy: -430.436 where: short stacking energy: -167.742 Base-Backbone interact. energy: -3.170 local terms energy: -212.706879 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -44.017 flat angles C4'-P-C4' energy: -43.124 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -46.900 Dist. restrs. and SS energy: -127.800 (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: 258 Temperature: 1.100000 Total energy: -772.239015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.239015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.039015 (E_RNA) where: Base-Base interactions energy: -427.334 where: short stacking energy: -160.950 Base-Backbone interact. energy: -3.080 local terms energy: -208.624848 where: bonds (distance) C4'-P energy: -43.784 bonds (distance) P-C4' energy: -40.710 flat angles C4'-P-C4' energy: -45.048 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -46.616 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: 6, replica: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -774.532185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.532185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.132185 (E_RNA) where: Base-Base interactions energy: -430.567 where: short stacking energy: -166.894 Base-Backbone interact. energy: -2.952 local terms energy: -209.613444 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -44.049 flat angles C4'-P-C4' energy: -43.959 flat angles P-C4'-P energy: -32.509 tors. eta vs tors. theta energy: -46.822 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: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -762.262278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.262278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.662278 (E_RNA) where: Base-Base interactions energy: -418.913 where: short stacking energy: -160.601 Base-Backbone interact. energy: -2.927 local terms energy: -210.822459 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -43.290 flat angles C4'-P-C4' energy: -44.012 flat angles P-C4'-P energy: -32.814 tors. eta vs tors. theta energy: -45.023 Dist. restrs. and SS energy: -129.600 (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: 258 Temperature: 1.250000 Total energy: -760.477837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.477837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.477837 (E_RNA) where: Base-Base interactions energy: -417.310 where: short stacking energy: -161.822 Base-Backbone interact. energy: -3.033 local terms energy: -214.134341 where: bonds (distance) C4'-P energy: -49.255 bonds (distance) P-C4' energy: -43.989 flat angles C4'-P-C4' energy: -42.232 flat angles P-C4'-P energy: -33.674 tors. eta vs tors. theta energy: -44.984 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -740.500544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.500544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.300544 (E_RNA) where: Base-Base interactions energy: -402.930 where: short stacking energy: -158.649 Base-Backbone interact. energy: -3.177 local terms energy: -201.194061 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -43.175 flat angles C4'-P-C4' energy: -42.966 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -44.853 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -754.257472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.257472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.657472 (E_RNA) where: Base-Base interactions energy: -418.047 where: short stacking energy: -157.076 Base-Backbone interact. energy: -3.010 local terms energy: -203.601386 where: bonds (distance) C4'-P energy: -43.965 bonds (distance) P-C4' energy: -38.373 flat angles C4'-P-C4' energy: -45.285 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -43.335 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: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -780.320738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.320738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.120738 (E_RNA) where: Base-Base interactions energy: -431.156 where: short stacking energy: -168.471 Base-Backbone interact. energy: -2.967 local terms energy: -212.997552 where: bonds (distance) C4'-P energy: -48.481 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -32.412 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: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -786.171057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.171057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.771057 (E_RNA) where: Base-Base interactions energy: -437.211 where: short stacking energy: -167.401 Base-Backbone interact. energy: -3.793 local terms energy: -213.766796 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -42.337 flat angles C4'-P-C4' energy: -43.560 flat angles P-C4'-P energy: -32.408 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: -131.400 (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: 259 Temperature: 1.000000 Total energy: -776.692266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.692266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.292266 (E_RNA) where: Base-Base interactions energy: -431.446 where: short stacking energy: -168.368 Base-Backbone interact. energy: -3.066 local terms energy: -210.780809 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: -131.400 (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: 259 Temperature: 1.050000 Total energy: -778.924279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.924279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.524279 (E_RNA) where: Base-Base interactions energy: -430.233 where: short stacking energy: -163.161 Base-Backbone interact. energy: -3.142 local terms energy: -214.148937 where: bonds (distance) C4'-P energy: -47.408 bonds (distance) P-C4' energy: -40.695 flat angles C4'-P-C4' energy: -45.047 flat angles P-C4'-P energy: -34.500 tors. eta vs tors. theta energy: -46.499 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: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -772.828068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.828068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.228068 (E_RNA) where: Base-Base interactions energy: -432.283 where: short stacking energy: -166.947 Base-Backbone interact. energy: -1.941 local terms energy: -209.004857 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -44.101 flat angles P-C4'-P energy: -33.632 tors. eta vs tors. theta energy: -43.367 Dist. restrs. and SS energy: -129.600 (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: 259 Temperature: 1.150000 Total energy: -761.093155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.093155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.693155 (E_RNA) where: Base-Base interactions energy: -414.894 where: short stacking energy: -159.725 Base-Backbone interact. energy: -3.488 local terms energy: -211.310427 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -43.857 flat angles C4'-P-C4' energy: -41.808 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: -131.400 (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: 259 Temperature: 1.200000 Total energy: -755.704971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.704971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.904971 (E_RNA) where: Base-Base interactions energy: -420.613 where: short stacking energy: -164.437 Base-Backbone interact. energy: -2.595 local terms energy: -204.697551 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -41.268 flat angles P-C4'-P energy: -32.312 tors. eta vs tors. theta energy: -44.228 Dist. restrs. and SS energy: -127.800 (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: 259 Temperature: 1.250000 Total energy: -760.876102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.876102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.676102 (E_RNA) where: Base-Base interactions energy: -423.377 where: short stacking energy: -163.658 Base-Backbone interact. energy: -3.042 local terms energy: -201.257595 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -42.234 flat angles C4'-P-C4' energy: -40.813 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -45.975 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: 9, replica: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -750.708641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.708641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.308641 (E_RNA) where: Base-Base interactions energy: -416.584 where: short stacking energy: -160.073 Base-Backbone interact. energy: -2.984 local terms energy: -199.741435 where: bonds (distance) C4'-P energy: -42.433 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -41.430 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -44.654 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: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -743.621334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.621334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.021334 (E_RNA) where: Base-Base interactions energy: -404.072 where: short stacking energy: -155.410 Base-Backbone interact. energy: -2.995 local terms energy: -206.954303 where: bonds (distance) C4'-P energy: -44.802 bonds (distance) P-C4' energy: -40.304 flat angles C4'-P-C4' energy: -44.180 flat angles P-C4'-P energy: -30.960 tors. eta vs tors. theta energy: -46.709 Dist. restrs. and SS energy: -129.600 (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: 260 Temperature: 0.900000 Total energy: -788.166717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.166717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.766717 (E_RNA) where: Base-Base interactions energy: -439.197 where: short stacking energy: -173.190 Base-Backbone interact. energy: -3.130 local terms energy: -214.439914 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -42.728 flat angles P-C4'-P energy: -32.841 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: -131.400 (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: 260 Temperature: 0.950000 Total energy: -768.120940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.120940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.920940 (E_RNA) where: Base-Base interactions energy: -418.568 where: short stacking energy: -158.159 Base-Backbone interact. energy: -2.905 local terms energy: -213.448451 where: bonds (distance) C4'-P energy: -48.304 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -42.636 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -46.339 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: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -787.698925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.698925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.298925 (E_RNA) where: Base-Base interactions energy: -434.424 where: short stacking energy: -168.288 Base-Backbone interact. energy: -4.827 local terms energy: -217.047537 where: bonds (distance) C4'-P energy: -45.501 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -44.808 flat angles P-C4'-P energy: -35.162 tors. eta vs tors. theta energy: -50.054 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: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -777.891584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.891584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.491584 (E_RNA) where: Base-Base interactions energy: -436.538 where: short stacking energy: -169.972 Base-Backbone interact. energy: -3.506 local terms energy: -206.446886 where: bonds (distance) C4'-P energy: -42.288 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -43.315 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -48.921 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: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -766.520305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.520305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.720305 (E_RNA) where: Base-Base interactions energy: -421.479 where: short stacking energy: -160.766 Base-Backbone interact. energy: -2.941 local terms energy: -214.300393 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -45.599 flat angles P-C4'-P energy: -36.407 tors. eta vs tors. theta energy: -46.069 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: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -757.514183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.514183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.714183 (E_RNA) where: Base-Base interactions energy: -420.457 where: short stacking energy: -153.416 Base-Backbone interact. energy: -3.596 local terms energy: -205.661004 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -40.624 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -43.083 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: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -767.948644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.948644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.148644 (E_RNA) where: Base-Base interactions energy: -427.176 where: short stacking energy: -171.879 Base-Backbone interact. energy: -4.063 local terms energy: -208.909136 where: bonds (distance) C4'-P energy: -44.081 bonds (distance) P-C4' energy: -42.111 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -33.399 tors. eta vs tors. theta energy: -48.523 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: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -761.442555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.442555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.842555 (E_RNA) where: Base-Base interactions energy: -424.202 where: short stacking energy: -162.488 Base-Backbone interact. energy: -2.987 local terms energy: -204.653555 where: bonds (distance) C4'-P energy: -44.479 bonds (distance) P-C4' energy: -38.293 flat angles C4'-P-C4' energy: -43.851 flat angles P-C4'-P energy: -31.407 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: -129.600 (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: 260 Temperature: 1.300000 Total energy: -741.999910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.999910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.599910 (E_RNA) where: Base-Base interactions energy: -399.276 where: short stacking energy: -148.237 Base-Backbone interact. energy: -2.890 local terms energy: -208.433278 where: bonds (distance) C4'-P energy: -42.975 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -43.497 flat angles P-C4'-P energy: -30.433 tors. eta vs tors. theta energy: -46.782 Dist. restrs. and SS energy: -131.400 (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: 260 Temperature: 1.350000 Total energy: -754.423174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.423174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.823174 (E_RNA) where: Base-Base interactions energy: -414.955 where: short stacking energy: -157.458 Base-Backbone interact. energy: -3.033 local terms energy: -206.835216 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -41.164 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: -129.600 (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: 261 Temperature: 0.900000 Total energy: -788.594348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.594348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.194348 (E_RNA) where: Base-Base interactions energy: -438.805 where: short stacking energy: -169.476 Base-Backbone interact. energy: -3.229 local terms energy: -215.160045 where: bonds (distance) C4'-P energy: -46.055 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -44.202 flat angles P-C4'-P energy: -32.936 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: -131.400 (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: 261 Temperature: 0.950000 Total energy: -783.791425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.791425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.391425 (E_RNA) where: Base-Base interactions energy: -437.556 where: short stacking energy: -166.498 Base-Backbone interact. energy: -2.977 local terms energy: -211.858480 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -44.325 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -43.947 Dist. restrs. and SS energy: -131.400 (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: 261 Temperature: 1.000000 Total energy: -773.227991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.227991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.027991 (E_RNA) where: Base-Base interactions energy: -431.783 where: short stacking energy: -163.172 Base-Backbone interact. energy: -1.450 local terms energy: -206.794836 where: bonds (distance) C4'-P energy: -40.049 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -41.319 flat angles P-C4'-P energy: -34.515 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: 4, replica: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -773.586782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.586782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.186782 (E_RNA) where: Base-Base interactions energy: -425.201 where: short stacking energy: -163.113 Base-Backbone interact. energy: -1.647 local terms energy: -215.339142 where: bonds (distance) C4'-P energy: -47.476 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -44.467 flat angles P-C4'-P energy: -33.227 tors. eta vs tors. theta energy: -46.469 Dist. restrs. and SS energy: -131.400 (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: 261 Temperature: 1.100000 Total energy: -765.879884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.879884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.479884 (E_RNA) where: Base-Base interactions energy: -417.317 where: short stacking energy: -156.370 Base-Backbone interact. energy: -4.504 local terms energy: -212.659095 where: bonds (distance) C4'-P energy: -45.059 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -40.508 flat angles P-C4'-P energy: -34.663 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: -131.400 (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: 261 Temperature: 1.150000 Total energy: -768.720072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.720072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.320072 (E_RNA) where: Base-Base interactions energy: -430.378 where: short stacking energy: -161.548 Base-Backbone interact. energy: -3.023 local terms energy: -203.918653 where: bonds (distance) C4'-P energy: -40.720 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -39.888 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: -131.400 (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: 261 Temperature: 1.200000 Total energy: -758.399922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.399922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.799922 (E_RNA) where: Base-Base interactions energy: -417.478 where: short stacking energy: -164.089 Base-Backbone interact. energy: -2.992 local terms energy: -208.329588 where: bonds (distance) C4'-P energy: -46.183 bonds (distance) P-C4' energy: -39.399 flat angles C4'-P-C4' energy: -42.656 flat angles P-C4'-P energy: -34.803 tors. eta vs tors. theta energy: -45.288 Dist. restrs. and SS energy: -129.600 (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: 261 Temperature: 1.250000 Total energy: -774.124469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.124469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.724469 (E_RNA) where: Base-Base interactions energy: -427.005 where: short stacking energy: -161.769 Base-Backbone interact. energy: -3.821 local terms energy: -211.898279 where: bonds (distance) C4'-P energy: -43.952 bonds (distance) P-C4' energy: -40.447 flat angles C4'-P-C4' energy: -44.863 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -49.763 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: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -745.767566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.767566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.367566 (E_RNA) where: Base-Base interactions energy: -411.844 where: short stacking energy: -158.852 Base-Backbone interact. energy: -2.786 local terms energy: -199.737784 where: bonds (distance) C4'-P energy: -44.060 bonds (distance) P-C4' energy: -37.550 flat angles C4'-P-C4' energy: -41.549 flat angles P-C4'-P energy: -33.365 tors. eta vs tors. theta energy: -43.214 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: 10, replica: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -737.686173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.686173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.886173 (E_RNA) where: Base-Base interactions energy: -402.439 where: short stacking energy: -153.220 Base-Backbone interact. energy: -2.977 local terms energy: -204.470126 where: bonds (distance) C4'-P energy: -44.950 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -38.607 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -47.677 Dist. restrs. and SS energy: -127.800 (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: 262 Temperature: 0.900000 Total energy: -786.750234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.750234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.550234 (E_RNA) where: Base-Base interactions energy: -432.355 where: short stacking energy: -166.672 Base-Backbone interact. energy: -2.979 local terms energy: -218.216714 where: bonds (distance) C4'-P energy: -47.600 bonds (distance) P-C4' energy: -44.194 flat angles C4'-P-C4' energy: -45.857 flat angles P-C4'-P energy: -33.630 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: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -781.656199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.656199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.256199 (E_RNA) where: Base-Base interactions energy: -433.868 where: short stacking energy: -163.976 Base-Backbone interact. energy: -3.001 local terms energy: -213.387605 where: bonds (distance) C4'-P energy: -43.964 bonds (distance) P-C4' energy: -45.229 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -37.550 tors. eta vs tors. theta energy: -49.809 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: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -773.993596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.993596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.593596 (E_RNA) where: Base-Base interactions energy: -429.821 where: short stacking energy: -166.363 Base-Backbone interact. energy: -3.136 local terms energy: -209.636957 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -41.754 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -46.764 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: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -772.478075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.478075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.078075 (E_RNA) where: Base-Base interactions energy: -433.644 where: short stacking energy: -165.673 Base-Backbone interact. energy: -2.483 local terms energy: -204.951353 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -42.182 flat angles C4'-P-C4' energy: -42.749 flat angles P-C4'-P energy: -29.236 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: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -772.824744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.824744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.424744 (E_RNA) where: Base-Base interactions energy: -423.580 where: short stacking energy: -160.869 Base-Backbone interact. energy: -3.016 local terms energy: -214.828133 where: bonds (distance) C4'-P energy: -45.688 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -46.361 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: -131.400 (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: 262 Temperature: 1.150000 Total energy: -762.999254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.999254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.799254 (E_RNA) where: Base-Base interactions energy: -419.275 where: short stacking energy: -162.865 Base-Backbone interact. energy: -3.226 local terms energy: -207.298644 where: bonds (distance) C4'-P energy: -45.587 bonds (distance) P-C4' energy: -42.251 flat angles C4'-P-C4' energy: -41.624 flat angles P-C4'-P energy: -30.480 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: 7, replica: 4 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -757.930743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.930743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.130743 (E_RNA) where: Base-Base interactions energy: -416.757 where: short stacking energy: -155.584 Base-Backbone interact. energy: -1.797 local terms energy: -211.576300 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -43.832 flat angles P-C4'-P energy: -34.581 tors. eta vs tors. theta energy: -46.387 Dist. restrs. and SS energy: -127.800 (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: 262 Temperature: 1.250000 Total energy: -761.328205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.328205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.728205 (E_RNA) where: Base-Base interactions energy: -419.723 where: short stacking energy: -164.202 Base-Backbone interact. energy: -3.004 local terms energy: -209.000895 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -44.356 flat angles C4'-P-C4' energy: -43.497 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: -129.600 (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: 262 Temperature: 1.300000 Total energy: -759.672276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.672276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.272276 (E_RNA) where: Base-Base interactions energy: -412.323 where: short stacking energy: -158.112 Base-Backbone interact. energy: -2.932 local terms energy: -213.017380 where: bonds (distance) C4'-P energy: -47.073 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -45.739 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -45.086 Dist. restrs. and SS energy: -131.400 (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: 262 Temperature: 1.350000 Total energy: -763.786902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.786902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.386902 (E_RNA) where: Base-Base interactions energy: -423.819 where: short stacking energy: -162.619 Base-Backbone interact. energy: -2.927 local terms energy: -205.640748 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -42.445 flat angles P-C4'-P energy: -30.100 tors. eta vs tors. theta energy: -48.687 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: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -787.863611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.863611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.463611 (E_RNA) where: Base-Base interactions energy: -440.852 where: short stacking energy: -170.604 Base-Backbone interact. energy: -2.926 local terms energy: -212.685695 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -44.128 flat angles C4'-P-C4' energy: -43.294 flat angles P-C4'-P energy: -33.152 tors. eta vs tors. theta energy: -46.980 Dist. restrs. and SS energy: -131.400 (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: 263 Temperature: 0.950000 Total energy: -782.739231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.739231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.539231 (E_RNA) where: Base-Base interactions energy: -432.044 where: short stacking energy: -169.215 Base-Backbone interact. energy: -3.003 local terms energy: -214.492055 where: bonds (distance) C4'-P energy: -45.658 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -44.170 flat angles P-C4'-P energy: -34.706 tors. eta vs tors. theta energy: -46.389 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: 263 Temperature: 1.000000 Total energy: -794.628542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.628542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.428542 (E_RNA) where: Base-Base interactions energy: -440.994 where: short stacking energy: -175.378 Base-Backbone interact. energy: -4.008 local terms energy: -216.426339 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -32.814 tors. eta vs tors. theta energy: -50.377 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: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -775.280716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.280716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.680716 (E_RNA) where: Base-Base interactions energy: -437.491 where: short stacking energy: -168.359 Base-Backbone interact. energy: -0.865 local terms energy: -207.324791 where: bonds (distance) C4'-P energy: -46.201 bonds (distance) P-C4' energy: -39.369 flat angles C4'-P-C4' energy: -43.651 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -46.277 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: 5, replica: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -775.269705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.269705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.869705 (E_RNA) where: Base-Base interactions energy: -428.104 where: short stacking energy: -163.907 Base-Backbone interact. energy: -3.106 local terms energy: -212.659949 where: bonds (distance) C4'-P energy: -46.879 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -42.683 flat angles P-C4'-P energy: -33.007 tors. eta vs tors. theta energy: -48.812 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: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -766.547380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.547380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.347380 (E_RNA) where: Base-Base interactions energy: -418.135 where: short stacking energy: -161.525 Base-Backbone interact. energy: -2.970 local terms energy: -212.241580 where: bonds (distance) C4'-P energy: -45.425 bonds (distance) P-C4' energy: -41.835 flat angles C4'-P-C4' energy: -44.997 flat angles P-C4'-P energy: -32.592 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: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -766.411360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.411360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.011360 (E_RNA) where: Base-Base interactions energy: -426.167 where: short stacking energy: -165.370 Base-Backbone interact. energy: -2.836 local terms energy: -206.008458 where: bonds (distance) C4'-P energy: -43.219 bonds (distance) P-C4' energy: -40.637 flat angles C4'-P-C4' energy: -40.566 flat angles P-C4'-P energy: -33.009 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: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -761.317477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.317477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.917477 (E_RNA) where: Base-Base interactions energy: -419.728 where: short stacking energy: -153.128 Base-Backbone interact. energy: -3.113 local terms energy: -207.076335 where: bonds (distance) C4'-P energy: -47.442 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -39.613 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -45.535 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: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -759.102711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.102711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.702711 (E_RNA) where: Base-Base interactions energy: -425.625 where: short stacking energy: -159.820 Base-Backbone interact. energy: -2.993 local terms energy: -199.084341 where: bonds (distance) C4'-P energy: -45.727 bonds (distance) P-C4' energy: -40.989 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -43.859 Dist. restrs. and SS energy: -131.400 (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: 263 Temperature: 1.350000 Total energy: -736.595954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.595954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.795954 (E_RNA) where: Base-Base interactions energy: -409.350 where: short stacking energy: -156.880 Base-Backbone interact. energy: -3.789 local terms energy: -195.657102 where: bonds (distance) C4'-P energy: -45.245 bonds (distance) P-C4' energy: -38.387 flat angles C4'-P-C4' energy: -39.099 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: -127.800 (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: 264 Temperature: 0.900000 Total energy: -787.681788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.681788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.281788 (E_RNA) where: Base-Base interactions energy: -446.629 where: short stacking energy: -171.669 Base-Backbone interact. energy: -3.179 local terms energy: -206.473946 where: bonds (distance) C4'-P energy: -45.774 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -42.349 flat angles P-C4'-P energy: -30.201 tors. eta vs tors. theta energy: -43.427 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: 2, replica: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -779.740092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.740092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.340092 (E_RNA) where: Base-Base interactions energy: -433.189 where: short stacking energy: -167.878 Base-Backbone interact. energy: -2.972 local terms energy: -212.179371 where: bonds (distance) C4'-P energy: -47.894 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -41.207 flat angles P-C4'-P energy: -34.112 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: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -769.437361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.437361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.237361 (E_RNA) where: Base-Base interactions energy: -423.001 where: short stacking energy: -164.864 Base-Backbone interact. energy: -3.217 local terms energy: -210.019333 where: bonds (distance) C4'-P energy: -45.774 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -41.664 flat angles P-C4'-P energy: -30.734 tors. eta vs tors. theta energy: -48.034 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: 5 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -776.713367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.713367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.113367 (E_RNA) where: Base-Base interactions energy: -437.770 where: short stacking energy: -167.697 Base-Backbone interact. energy: -2.942 local terms energy: -206.402082 where: bonds (distance) C4'-P energy: -40.719 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -39.776 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -46.942 Dist. restrs. and SS energy: -129.600 (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: 264 Temperature: 1.100000 Total energy: -774.171637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.171637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.771637 (E_RNA) where: Base-Base interactions energy: -428.392 where: short stacking energy: -161.862 Base-Backbone interact. energy: -3.009 local terms energy: -211.370499 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -41.617 flat angles C4'-P-C4' energy: -43.355 flat angles P-C4'-P energy: -33.851 tors. eta vs tors. theta energy: -47.408 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: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -761.861320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.861320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.261320 (E_RNA) where: Base-Base interactions energy: -423.977 where: short stacking energy: -164.291 Base-Backbone interact. energy: -3.449 local terms energy: -204.835626 where: bonds (distance) C4'-P energy: -44.606 bonds (distance) P-C4' energy: -39.411 flat angles C4'-P-C4' energy: -43.535 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: -46.456 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: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -772.158073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.158073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.758073 (E_RNA) where: Base-Base interactions energy: -429.675 where: short stacking energy: -162.017 Base-Backbone interact. energy: -3.683 local terms energy: -207.399860 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -41.444 flat angles C4'-P-C4' energy: -45.196 flat angles P-C4'-P energy: -32.223 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: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -767.551009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.551009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.151009 (E_RNA) where: Base-Base interactions energy: -432.811 where: short stacking energy: -166.175 Base-Backbone interact. energy: -2.883 local terms energy: -200.457190 where: bonds (distance) C4'-P energy: -40.781 bonds (distance) P-C4' energy: -40.706 flat angles C4'-P-C4' energy: -39.932 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -48.687 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: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -758.008773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.008773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.008773 (E_RNA) where: Base-Base interactions energy: -425.274 where: short stacking energy: -158.897 Base-Backbone interact. energy: -0.551 local terms energy: -206.183832 where: bonds (distance) C4'-P energy: -42.031 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -45.860 flat angles P-C4'-P energy: -34.066 tors. eta vs tors. theta energy: -43.265 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -751.205685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.205685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.605685 (E_RNA) where: Base-Base interactions energy: -411.104 where: short stacking energy: -151.056 Base-Backbone interact. energy: -3.119 local terms energy: -207.382389 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -43.358 flat angles C4'-P-C4' energy: -44.000 flat angles P-C4'-P energy: -32.768 tors. eta vs tors. theta energy: -42.098 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: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -786.006999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.006999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.806999 (E_RNA) where: Base-Base interactions energy: -437.429 where: short stacking energy: -168.388 Base-Backbone interact. energy: -2.356 local terms energy: -213.022056 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -43.928 flat angles C4'-P-C4' energy: -42.313 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -48.229 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: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -785.773884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.773884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.573884 (E_RNA) where: Base-Base interactions energy: -435.310 where: short stacking energy: -171.184 Base-Backbone interact. energy: -3.364 local terms energy: -213.899304 where: bonds (distance) C4'-P energy: -48.134 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -44.257 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -47.863 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: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -775.978458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.978458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.378458 (E_RNA) where: Base-Base interactions energy: -432.435 where: short stacking energy: -162.171 Base-Backbone interact. energy: -3.165 local terms energy: -210.778067 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -42.079 flat angles P-C4'-P energy: -36.096 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: -129.600 (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: 265 Temperature: 1.050000 Total energy: -771.802317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.802317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.402317 (E_RNA) where: Base-Base interactions energy: -427.513 where: short stacking energy: -162.744 Base-Backbone interact. energy: -3.392 local terms energy: -209.497771 where: bonds (distance) C4'-P energy: -44.233 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -43.409 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -45.797 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: 5, replica: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -762.646347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.646347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.046347 (E_RNA) where: Base-Base interactions energy: -421.463 where: short stacking energy: -163.556 Base-Backbone interact. energy: -3.009 local terms energy: -208.574390 where: bonds (distance) C4'-P energy: -45.131 bonds (distance) P-C4' energy: -40.648 flat angles C4'-P-C4' energy: -44.950 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: -129.600 (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: 265 Temperature: 1.150000 Total energy: -777.299143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.299143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.899143 (E_RNA) where: Base-Base interactions energy: -429.111 where: short stacking energy: -163.807 Base-Backbone interact. energy: -3.029 local terms energy: -213.759424 where: bonds (distance) C4'-P energy: -45.733 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -44.455 flat angles P-C4'-P energy: -33.235 tors. eta vs tors. theta energy: -46.559 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: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -762.976830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.976830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.576830 (E_RNA) where: Base-Base interactions energy: -415.894 where: short stacking energy: -156.683 Base-Backbone interact. energy: -3.980 local terms energy: -211.702623 where: bonds (distance) C4'-P energy: -46.259 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: -46.847 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: 8, replica: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -747.409084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.409084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.009084 (E_RNA) where: Base-Base interactions energy: -410.657 where: short stacking energy: -156.684 Base-Backbone interact. energy: -3.896 local terms energy: -201.455755 where: bonds (distance) C4'-P energy: -44.677 bonds (distance) P-C4' energy: -39.479 flat angles C4'-P-C4' energy: -42.763 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -42.662 Dist. restrs. and SS energy: -131.400 (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: 265 Temperature: 1.300000 Total energy: -759.597926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.597926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.797926 (E_RNA) where: Base-Base interactions energy: -429.685 where: short stacking energy: -156.535 Base-Backbone interact. energy: -2.627 local terms energy: -199.485235 where: bonds (distance) C4'-P energy: -39.312 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -30.406 tors. eta vs tors. theta energy: -47.181 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: 10, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -760.662106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.662106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.262106 (E_RNA) where: Base-Base interactions energy: -418.891 where: short stacking energy: -159.436 Base-Backbone interact. energy: -2.793 local terms energy: -207.577843 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -42.983 flat angles C4'-P-C4' energy: -39.932 flat angles P-C4'-P energy: -33.432 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: -131.400 (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: 266 Temperature: 0.900000 Total energy: -780.852479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.852479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.652479 (E_RNA) where: Base-Base interactions energy: -427.340 where: short stacking energy: -167.690 Base-Backbone interact. energy: -3.589 local terms energy: -216.722862 where: bonds (distance) C4'-P energy: -47.708 bonds (distance) P-C4' energy: -45.191 flat angles C4'-P-C4' energy: -45.161 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -774.459824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.459824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.659824 (E_RNA) where: Base-Base interactions energy: -432.443 where: short stacking energy: -169.593 Base-Backbone interact. energy: -3.088 local terms energy: -211.128769 where: bonds (distance) C4'-P energy: -46.556 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -42.657 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -43.860 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: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -781.883489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.883489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.883489 (E_RNA) where: Base-Base interactions energy: -440.040 where: short stacking energy: -165.925 Base-Backbone interact. energy: -3.435 local terms energy: -212.407651 where: bonds (distance) C4'-P energy: -46.847 bonds (distance) P-C4' energy: -42.222 flat angles C4'-P-C4' energy: -43.709 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -776.019822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.019822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.619822 (E_RNA) where: Base-Base interactions energy: -428.788 where: short stacking energy: -168.014 Base-Backbone interact. energy: -2.943 local terms energy: -212.889112 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -40.303 flat angles P-C4'-P energy: -36.215 tors. eta vs tors. theta energy: -47.028 Dist. restrs. and SS energy: -131.400 (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: 266 Temperature: 1.100000 Total energy: -783.956778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.956778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.556778 (E_RNA) where: Base-Base interactions energy: -439.677 where: short stacking energy: -170.527 Base-Backbone interact. energy: -3.587 local terms energy: -209.293070 where: bonds (distance) C4'-P energy: -43.849 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -41.406 flat angles P-C4'-P energy: -33.022 tors. eta vs tors. theta energy: -49.041 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: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -751.978660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.978660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.778660 (E_RNA) where: Base-Base interactions energy: -413.304 where: short stacking energy: -153.627 Base-Backbone interact. energy: -3.504 local terms energy: -201.970762 where: bonds (distance) C4'-P energy: -44.234 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -39.319 flat angles P-C4'-P energy: -31.814 tors. eta vs tors. theta energy: -45.380 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: 7, replica: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -753.761637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.761637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.961637 (E_RNA) where: Base-Base interactions energy: -410.535 where: short stacking energy: -163.603 Base-Backbone interact. energy: -3.259 local terms energy: -212.167553 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -46.303 flat angles P-C4'-P energy: -34.521 tors. eta vs tors. theta energy: -45.352 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: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -765.671504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.671504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.271504 (E_RNA) where: Base-Base interactions energy: -422.436 where: short stacking energy: -162.999 Base-Backbone interact. energy: -3.087 local terms energy: -208.748247 where: bonds (distance) C4'-P energy: -44.797 bonds (distance) P-C4' energy: -45.387 flat angles C4'-P-C4' energy: -38.750 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -46.427 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: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -754.883791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.883791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.283791 (E_RNA) where: Base-Base interactions energy: -417.437 where: short stacking energy: -157.279 Base-Backbone interact. energy: -3.333 local terms energy: -204.513823 where: bonds (distance) C4'-P energy: -45.230 bonds (distance) P-C4' energy: -37.893 flat angles C4'-P-C4' energy: -40.699 flat angles P-C4'-P energy: -32.994 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: -129.600 (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: 266 Temperature: 1.350000 Total energy: -747.372632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.372632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.972632 (E_RNA) where: Base-Base interactions energy: -415.011 where: short stacking energy: -158.932 Base-Backbone interact. energy: -2.812 local terms energy: -198.149665 where: bonds (distance) C4'-P energy: -38.285 bonds (distance) P-C4' energy: -39.799 flat angles C4'-P-C4' energy: -40.123 flat angles P-C4'-P energy: -35.156 tors. eta vs tors. theta energy: -44.787 Dist. restrs. and SS energy: -131.400 (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: 267 Temperature: 0.900000 Total energy: -786.569275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.569275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.169275 (E_RNA) where: Base-Base interactions energy: -437.441 where: short stacking energy: -173.287 Base-Backbone interact. energy: -2.743 local terms energy: -214.985821 where: bonds (distance) C4'-P energy: -47.201 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -43.396 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -48.710 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: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -782.860103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.860103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.660103 (E_RNA) where: Base-Base interactions energy: -438.949 where: short stacking energy: -165.457 Base-Backbone interact. energy: -3.175 local terms energy: -216.535864 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -776.479135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.479135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.079135 (E_RNA) where: Base-Base interactions energy: -433.890 where: short stacking energy: -166.832 Base-Backbone interact. energy: -3.008 local terms energy: -208.181094 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -42.618 flat angles P-C4'-P energy: -31.473 tors. eta vs tors. theta energy: -49.620 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: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -785.714030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.714030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.314030 (E_RNA) where: Base-Base interactions energy: -438.483 where: short stacking energy: -171.477 Base-Backbone interact. energy: -3.911 local terms energy: -211.920032 where: bonds (distance) C4'-P energy: -45.324 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -39.185 flat angles P-C4'-P energy: -34.543 tors. eta vs tors. theta energy: -50.108 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: 5, replica: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -762.488296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.488296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.288296 (E_RNA) where: Base-Base interactions energy: -411.145 where: short stacking energy: -166.140 Base-Backbone interact. energy: 0.010 local terms energy: -218.152713 where: bonds (distance) C4'-P energy: -46.656 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -43.801 flat angles P-C4'-P energy: -37.547 tors. eta vs tors. theta energy: -46.448 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: 6, replica: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -767.847298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.847298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.447298 (E_RNA) where: Base-Base interactions energy: -422.192 where: short stacking energy: -159.921 Base-Backbone interact. energy: -2.794 local terms energy: -211.461016 where: bonds (distance) C4'-P energy: -45.033 bonds (distance) P-C4' energy: -41.079 flat angles C4'-P-C4' energy: -43.813 flat angles P-C4'-P energy: -34.152 tors. eta vs tors. theta energy: -47.385 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: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -752.381932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.381932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.781932 (E_RNA) where: Base-Base interactions energy: -407.574 where: short stacking energy: -156.976 Base-Backbone interact. energy: -2.981 local terms energy: -212.227119 where: bonds (distance) C4'-P energy: -46.470 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -44.310 flat angles P-C4'-P energy: -32.232 tors. eta vs tors. theta energy: -46.742 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: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -754.170118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.170118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.770118 (E_RNA) where: Base-Base interactions energy: -409.973 where: short stacking energy: -153.484 Base-Backbone interact. energy: -2.886 local terms energy: -209.910297 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -44.323 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -45.664 Dist. restrs. and SS energy: -131.400 (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: 267 Temperature: 1.300000 Total energy: -767.087701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.087701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.687701 (E_RNA) where: Base-Base interactions energy: -422.027 where: short stacking energy: -159.205 Base-Backbone interact. energy: -3.195 local terms energy: -210.466074 where: bonds (distance) C4'-P energy: -44.839 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -44.114 flat angles P-C4'-P energy: -31.767 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: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -741.420530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.420530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.620530 (E_RNA) where: Base-Base interactions energy: -405.347 where: short stacking energy: -159.512 Base-Backbone interact. energy: -3.073 local terms energy: -205.200973 where: bonds (distance) C4'-P energy: -46.081 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -43.785 flat angles P-C4'-P energy: -28.634 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: 1, replica: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -782.424488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.424488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.424488 (E_RNA) where: Base-Base interactions energy: -440.348 where: short stacking energy: -170.713 Base-Backbone interact. energy: -3.209 local terms energy: -212.868372 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -44.322 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -47.150 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -781.363281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.363281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.963281 (E_RNA) where: Base-Base interactions energy: -436.701 where: short stacking energy: -171.792 Base-Backbone interact. energy: -5.203 local terms energy: -208.058830 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -37.632 flat angles P-C4'-P energy: -34.409 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: -131.400 (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: 268 Temperature: 1.000000 Total energy: -784.295071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.295071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.895071 (E_RNA) where: Base-Base interactions energy: -435.084 where: short stacking energy: -169.507 Base-Backbone interact. energy: -2.913 local terms energy: -214.898734 where: bonds (distance) C4'-P energy: -46.072 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -44.137 flat angles P-C4'-P energy: -32.748 tors. eta vs tors. theta energy: -49.502 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: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -762.966743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.966743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.566743 (E_RNA) where: Base-Base interactions energy: -421.934 where: short stacking energy: -161.107 Base-Backbone interact. energy: -2.963 local terms energy: -206.669895 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -41.584 flat angles C4'-P-C4' energy: -42.756 flat angles P-C4'-P energy: -28.424 tors. eta vs tors. theta energy: -48.346 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: 5, replica: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -768.999142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.999142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.399142 (E_RNA) where: Base-Base interactions energy: -427.730 where: short stacking energy: -164.627 Base-Backbone interact. energy: -3.036 local terms energy: -208.633433 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -41.825 flat angles C4'-P-C4' energy: -46.237 flat angles P-C4'-P energy: -30.679 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: 6, replica: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -764.188349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.188349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.188349 (E_RNA) where: Base-Base interactions energy: -428.012 where: short stacking energy: -162.751 Base-Backbone interact. energy: -3.048 local terms energy: -207.128874 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -41.969 flat angles P-C4'-P energy: -29.205 tors. eta vs tors. theta energy: -45.771 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -767.529648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.529648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.129648 (E_RNA) where: Base-Base interactions energy: -428.282 where: short stacking energy: -168.116 Base-Backbone interact. energy: -2.960 local terms energy: -204.886883 where: bonds (distance) C4'-P energy: -40.638 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -43.687 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: -46.668 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: 8, replica: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -745.369976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.369976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.369976 (E_RNA) where: Base-Base interactions energy: -408.312 where: short stacking energy: -159.592 Base-Backbone interact. energy: -2.987 local terms energy: -208.070351 where: bonds (distance) C4'-P energy: -41.493 bonds (distance) P-C4' energy: -42.496 flat angles C4'-P-C4' energy: -43.543 flat angles P-C4'-P energy: -34.047 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -748.373037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.373037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.373037 (E_RNA) where: Base-Base interactions energy: -416.038 where: short stacking energy: -166.529 Base-Backbone interact. energy: -3.145 local terms energy: -203.189677 where: bonds (distance) C4'-P energy: -43.045 bonds (distance) P-C4' energy: -39.946 flat angles C4'-P-C4' energy: -44.172 flat angles P-C4'-P energy: -29.221 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -756.443123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.443123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.043123 (E_RNA) where: Base-Base interactions energy: -426.919 where: short stacking energy: -162.244 Base-Backbone interact. energy: -3.021 local terms energy: -195.102394 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -37.079 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: -47.134 Dist. restrs. and SS energy: -131.400 (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: 269 Temperature: 0.900000 Total energy: -781.305078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.305078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.305078 (E_RNA) where: Base-Base interactions energy: -442.636 where: short stacking energy: -167.494 Base-Backbone interact. energy: -3.366 local terms energy: -209.303487 where: bonds (distance) C4'-P energy: -48.250 bonds (distance) P-C4' energy: -42.271 flat angles C4'-P-C4' energy: -40.612 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -45.549 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -788.876001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.876001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.476001 (E_RNA) where: Base-Base interactions energy: -439.332 where: short stacking energy: -177.152 Base-Backbone interact. energy: -3.133 local terms energy: -215.010851 where: bonds (distance) C4'-P energy: -42.480 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -45.461 flat angles P-C4'-P energy: -32.977 tors. eta vs tors. theta energy: -49.962 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: 3, replica: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -778.730005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.730005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.930005 (E_RNA) where: Base-Base interactions energy: -434.617 where: short stacking energy: -173.682 Base-Backbone interact. energy: -3.255 local terms energy: -213.058432 where: bonds (distance) C4'-P energy: -43.405 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -44.593 flat angles P-C4'-P energy: -32.950 tors. eta vs tors. theta energy: -48.624 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: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -777.418110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.418110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.418110 (E_RNA) where: Base-Base interactions energy: -437.321 where: short stacking energy: -167.392 Base-Backbone interact. energy: -3.263 local terms energy: -210.833730 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -44.183 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -772.062966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.062966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.662966 (E_RNA) where: Base-Base interactions energy: -430.913 where: short stacking energy: -169.072 Base-Backbone interact. energy: -2.713 local terms energy: -207.037383 where: bonds (distance) C4'-P energy: -41.656 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -35.992 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: 6, replica: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -764.126116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.126116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.126116 (E_RNA) where: Base-Base interactions energy: -425.553 where: short stacking energy: -154.803 Base-Backbone interact. energy: -2.576 local terms energy: -209.997433 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -45.549 flat angles P-C4'-P energy: -33.005 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: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -761.278065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.278065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.878065 (E_RNA) where: Base-Base interactions energy: -418.334 where: short stacking energy: -156.690 Base-Backbone interact. energy: -2.679 local terms energy: -208.864982 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -43.731 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -44.456 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: 8, replica: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -748.404177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.404177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.804177 (E_RNA) where: Base-Base interactions energy: -404.853 where: short stacking energy: -156.766 Base-Backbone interact. energy: -2.977 local terms energy: -210.974438 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -43.460 flat angles P-C4'-P energy: -31.891 tors. eta vs tors. theta energy: -46.349 Dist. restrs. and SS energy: -129.600 (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: 269 Temperature: 1.300000 Total energy: -755.369789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.369789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.569789 (E_RNA) where: Base-Base interactions energy: -413.448 where: short stacking energy: -161.165 Base-Backbone interact. energy: -2.959 local terms energy: -211.162822 where: bonds (distance) C4'-P energy: -41.585 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -45.106 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: -127.800 (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: 269 Temperature: 1.350000 Total energy: -761.996170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.996170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.596170 (E_RNA) where: Base-Base interactions energy: -423.432 where: short stacking energy: -160.219 Base-Backbone interact. energy: -3.608 local terms energy: -203.556029 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -43.801 flat angles P-C4'-P energy: -33.107 tors. eta vs tors. theta energy: -45.144 Dist. restrs. and SS energy: -131.400 (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: 270 Temperature: 0.900000 Total energy: -793.418528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.418528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.218528 (E_RNA) where: Base-Base interactions energy: -438.947 where: short stacking energy: -171.298 Base-Backbone interact. energy: -2.990 local terms energy: -218.280992 where: bonds (distance) C4'-P energy: -45.427 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -45.943 flat angles P-C4'-P energy: -34.642 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: 270 Temperature: 0.950000 Total energy: -781.598453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.598453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.198453 (E_RNA) where: Base-Base interactions energy: -434.614 where: short stacking energy: -165.843 Base-Backbone interact. energy: -3.137 local terms energy: -212.447840 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -41.800 flat angles P-C4'-P energy: -35.227 tors. eta vs tors. theta energy: -45.722 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: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -777.148839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.148839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.348839 (E_RNA) where: Base-Base interactions energy: -439.168 where: short stacking energy: -171.376 Base-Backbone interact. energy: -3.135 local terms energy: -207.045832 where: bonds (distance) C4'-P energy: -42.735 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -48.108 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: 4, replica: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -790.189918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.189918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.789918 (E_RNA) where: Base-Base interactions energy: -444.224 where: short stacking energy: -174.784 Base-Backbone interact. energy: -3.040 local terms energy: -211.525551 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -41.119 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -48.800 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: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -767.611427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.611427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.811427 (E_RNA) where: Base-Base interactions energy: -424.988 where: short stacking energy: -165.020 Base-Backbone interact. energy: -3.023 local terms energy: -211.801100 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -33.375 tors. eta vs tors. theta energy: -47.869 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: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -758.024112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.024112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.424112 (E_RNA) where: Base-Base interactions energy: -413.670 where: short stacking energy: -158.149 Base-Backbone interact. energy: -3.316 local terms energy: -211.437896 where: bonds (distance) C4'-P energy: -48.597 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -45.644 flat angles P-C4'-P energy: -29.275 tors. eta vs tors. theta energy: -44.566 Dist. restrs. and SS energy: -129.600 (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: 270 Temperature: 1.200000 Total energy: -753.602381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.602381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.202381 (E_RNA) where: Base-Base interactions energy: -416.167 where: short stacking energy: -166.920 Base-Backbone interact. energy: -2.907 local terms energy: -203.128096 where: bonds (distance) C4'-P energy: -44.013 bonds (distance) P-C4' energy: -43.799 flat angles C4'-P-C4' energy: -41.627 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: -131.400 (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: 270 Temperature: 1.250000 Total energy: -755.574117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.574117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.974117 (E_RNA) where: Base-Base interactions energy: -415.447 where: short stacking energy: -158.656 Base-Backbone interact. energy: -3.731 local terms energy: -206.795850 where: bonds (distance) C4'-P energy: -43.894 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -43.771 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: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -762.449754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.449754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.049754 (E_RNA) where: Base-Base interactions energy: -417.914 where: short stacking energy: -156.511 Base-Backbone interact. energy: -4.049 local terms energy: -209.086655 where: bonds (distance) C4'-P energy: -46.569 bonds (distance) P-C4' energy: -40.188 flat angles C4'-P-C4' energy: -39.854 flat angles P-C4'-P energy: -35.595 tors. eta vs tors. theta energy: -46.880 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: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -749.584148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.584148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.584148 (E_RNA) where: Base-Base interactions energy: -413.413 where: short stacking energy: -158.337 Base-Backbone interact. energy: -3.752 local terms energy: -206.419339 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -37.585 flat angles C4'-P-C4' energy: -42.632 flat angles P-C4'-P energy: -36.255 tors. eta vs tors. theta energy: -45.030 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -787.878537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.878537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.478537 (E_RNA) where: Base-Base interactions energy: -436.552 where: short stacking energy: -173.010 Base-Backbone interact. energy: -2.930 local terms energy: -216.996625 where: bonds (distance) C4'-P energy: -46.717 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -45.630 flat angles P-C4'-P energy: -33.312 tors. eta vs tors. theta energy: -50.342 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: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -777.622365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.622365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.822365 (E_RNA) where: Base-Base interactions energy: -425.588 where: short stacking energy: -169.003 Base-Backbone interact. energy: -3.093 local terms energy: -221.140821 where: bonds (distance) C4'-P energy: -46.186 bonds (distance) P-C4' energy: -45.422 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -34.706 tors. eta vs tors. theta energy: -48.629 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: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -778.896226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.896226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.496226 (E_RNA) where: Base-Base interactions energy: -429.138 where: short stacking energy: -169.976 Base-Backbone interact. energy: -4.130 local terms energy: -214.228430 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -43.658 flat angles C4'-P-C4' energy: -44.715 flat angles P-C4'-P energy: -33.941 tors. eta vs tors. theta energy: -48.335 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: 4, replica: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -767.601162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.601162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.401162 (E_RNA) where: Base-Base interactions energy: -424.790 where: short stacking energy: -159.223 Base-Backbone interact. energy: -2.845 local terms energy: -206.766535 where: bonds (distance) C4'-P energy: -44.264 bonds (distance) P-C4' energy: -44.216 flat angles C4'-P-C4' energy: -41.588 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -44.880 Dist. restrs. and SS energy: -133.200 (S_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: 271 Temperature: 1.100000 Total energy: -767.583251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.583251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.983251 (E_RNA) where: Base-Base interactions energy: -428.210 where: short stacking energy: -163.776 Base-Backbone interact. energy: -3.297 local terms energy: -206.476738 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -41.475 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -42.845 Dist. restrs. and SS energy: -129.600 (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: 271 Temperature: 1.150000 Total energy: -759.999068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.999068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.399068 (E_RNA) where: Base-Base interactions energy: -420.704 where: short stacking energy: -163.179 Base-Backbone interact. energy: -3.955 local terms energy: -205.740127 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -37.127 flat angles P-C4'-P energy: -32.691 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: -129.600 (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: 271 Temperature: 1.200000 Total energy: -769.909307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.909307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.309307 (E_RNA) where: Base-Base interactions energy: -428.392 where: short stacking energy: -159.976 Base-Backbone interact. energy: -3.116 local terms energy: -208.801201 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -40.458 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -46.766 Dist. restrs. and SS energy: -129.600 (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: 271 Temperature: 1.250000 Total energy: -759.029979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.029979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.829979 (E_RNA) where: Base-Base interactions energy: -414.623 where: short stacking energy: -155.847 Base-Backbone interact. energy: -3.038 local terms energy: -208.168549 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -39.605 flat angles C4'-P-C4' energy: -41.903 flat angles P-C4'-P energy: -35.173 tors. eta vs tors. theta energy: -47.626 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: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -748.278144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.278144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.678144 (E_RNA) where: Base-Base interactions energy: -410.042 where: short stacking energy: -153.601 Base-Backbone interact. energy: -3.316 local terms energy: -205.319797 where: bonds (distance) C4'-P energy: -45.117 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -40.310 flat angles P-C4'-P energy: -33.763 tors. eta vs tors. theta energy: -41.339 Dist. restrs. and SS energy: -129.600 (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: 271 Temperature: 1.350000 Total energy: -754.146899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.146899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.546899 (E_RNA) where: Base-Base interactions energy: -412.501 where: short stacking energy: -156.589 Base-Backbone interact. energy: -3.112 local terms energy: -208.934636 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -41.577 flat angles P-C4'-P energy: -34.200 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: -129.600 (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: 272 Temperature: 0.900000 Total energy: -787.451699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.451699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.051699 (E_RNA) where: Base-Base interactions energy: -441.195 where: short stacking energy: -171.467 Base-Backbone interact. energy: -3.327 local terms energy: -211.529098 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -43.341 flat angles P-C4'-P energy: -33.567 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: 2, replica: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -781.335136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.335136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.535136 (E_RNA) where: Base-Base interactions energy: -432.765 where: short stacking energy: -168.355 Base-Backbone interact. energy: -2.956 local terms energy: -217.814143 where: bonds (distance) C4'-P energy: -45.338 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -44.502 flat angles P-C4'-P energy: -35.462 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: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -785.847990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.847990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.447990 (E_RNA) where: Base-Base interactions energy: -434.959 where: short stacking energy: -173.637 Base-Backbone interact. energy: -2.954 local terms energy: -216.534401 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -44.516 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -48.401 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: 4, replica: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -775.612229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.612229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.212229 (E_RNA) where: Base-Base interactions energy: -429.373 where: short stacking energy: -168.254 Base-Backbone interact. energy: -2.954 local terms energy: -211.885790 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -43.799 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -34.890 tors. eta vs tors. theta energy: -45.901 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: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -771.858610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.858610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.658610 (E_RNA) where: Base-Base interactions energy: -430.292 where: short stacking energy: -168.031 Base-Backbone interact. energy: -3.049 local terms energy: -205.318392 where: bonds (distance) C4'-P energy: -42.960 bonds (distance) P-C4' energy: -42.694 flat angles C4'-P-C4' energy: -42.868 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -48.642 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: 6, replica: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -761.822028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.822028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.422028 (E_RNA) where: Base-Base interactions energy: -413.744 where: short stacking energy: -163.267 Base-Backbone interact. energy: -3.006 local terms energy: -213.671885 where: bonds (distance) C4'-P energy: -47.679 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -41.259 flat angles P-C4'-P energy: -34.377 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: 7, replica: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -764.648376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.648376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.248376 (E_RNA) where: Base-Base interactions energy: -424.312 where: short stacking energy: -162.073 Base-Backbone interact. energy: -3.308 local terms energy: -205.627715 where: bonds (distance) C4'-P energy: -44.373 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -41.786 flat angles P-C4'-P energy: -32.517 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: -131.400 (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: 272 Temperature: 1.250000 Total energy: -764.330634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.330634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.330634 (E_RNA) where: Base-Base interactions energy: -423.281 where: short stacking energy: -160.324 Base-Backbone interact. energy: -3.162 local terms energy: -211.887083 where: bonds (distance) C4'-P energy: -42.868 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -44.938 flat angles P-C4'-P energy: -34.285 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -745.844355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.844355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.244355 (E_RNA) where: Base-Base interactions energy: -409.732 where: short stacking energy: -158.348 Base-Backbone interact. energy: -3.102 local terms energy: -203.409942 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -38.779 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -45.413 Dist. restrs. and SS energy: -129.600 (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: 272 Temperature: 1.350000 Total energy: -740.848927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.848927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.648927 (E_RNA) where: Base-Base interactions energy: -404.533 where: short stacking energy: -149.384 Base-Backbone interact. energy: -3.586 local terms energy: -199.529591 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -43.191 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: -41.432 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: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -785.095262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.095262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.695262 (E_RNA) where: Base-Base interactions energy: -437.143 where: short stacking energy: -169.189 Base-Backbone interact. energy: -3.046 local terms energy: -213.506865 where: bonds (distance) C4'-P energy: -47.140 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -43.456 flat angles P-C4'-P energy: -33.085 tors. eta vs tors. theta energy: -45.956 Dist. restrs. and SS energy: -131.400 (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: 273 Temperature: 0.950000 Total energy: -783.443622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.443622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.043622 (E_RNA) where: Base-Base interactions energy: -438.560 where: short stacking energy: -172.422 Base-Backbone interact. energy: -2.906 local terms energy: -210.577772 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -42.403 flat angles C4'-P-C4' energy: -43.391 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: -131.400 (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: 273 Temperature: 1.000000 Total energy: -772.711293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.711293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.711293 (E_RNA) where: Base-Base interactions energy: -432.650 where: short stacking energy: -162.694 Base-Backbone interact. energy: -3.296 local terms energy: -210.765385 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -45.041 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -48.454 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: 4, replica: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -780.803094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.803094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.403094 (E_RNA) where: Base-Base interactions energy: -431.350 where: short stacking energy: -163.785 Base-Backbone interact. energy: -3.020 local terms energy: -215.032645 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -45.452 flat angles C4'-P-C4' energy: -42.237 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: -131.400 (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: 273 Temperature: 1.100000 Total energy: -785.070054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.070054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.670054 (E_RNA) where: Base-Base interactions energy: -434.607 where: short stacking energy: -173.104 Base-Backbone interact. energy: -3.449 local terms energy: -215.613974 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -42.612 flat angles C4'-P-C4' energy: -44.953 flat angles P-C4'-P energy: -31.857 tors. eta vs tors. theta energy: -48.895 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: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -770.403119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.403119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.403119 (E_RNA) where: Base-Base interactions energy: -428.185 where: short stacking energy: -167.941 Base-Backbone interact. energy: -3.143 local terms energy: -213.075788 where: bonds (distance) C4'-P energy: -46.044 bonds (distance) P-C4' energy: -42.968 flat angles C4'-P-C4' energy: -43.481 flat angles P-C4'-P energy: -33.358 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -764.099810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.099810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.899810 (E_RNA) where: Base-Base interactions energy: -418.041 where: short stacking energy: -161.920 Base-Backbone interact. energy: -3.419 local terms energy: -209.439780 where: bonds (distance) C4'-P energy: -44.114 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -42.214 flat angles P-C4'-P energy: -33.824 tors. eta vs tors. theta energy: -45.891 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -759.222453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.222453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.622453 (E_RNA) where: Base-Base interactions energy: -423.221 where: short stacking energy: -167.481 Base-Backbone interact. energy: -3.095 local terms energy: -203.306836 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -42.912 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -46.916 Dist. restrs. and SS energy: -129.600 (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: 273 Temperature: 1.300000 Total energy: -743.685893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.685893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.885893 (E_RNA) where: Base-Base interactions energy: -411.495 where: short stacking energy: -158.495 Base-Backbone interact. energy: -3.625 local terms energy: -200.765677 where: bonds (distance) C4'-P energy: -43.509 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -39.072 flat angles P-C4'-P energy: -31.406 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: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -754.198784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.198784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.598784 (E_RNA) where: Base-Base interactions energy: -415.423 where: short stacking energy: -160.797 Base-Backbone interact. energy: -2.964 local terms energy: -206.212172 where: bonds (distance) C4'-P energy: -40.297 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -43.121 flat angles P-C4'-P energy: -33.410 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: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -790.442136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.442136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.242136 (E_RNA) where: Base-Base interactions energy: -436.924 where: short stacking energy: -170.361 Base-Backbone interact. energy: -5.376 local terms energy: -214.941414 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -43.229 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -36.164 tors. eta vs tors. theta energy: -49.694 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: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -781.024879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.024879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.224879 (E_RNA) where: Base-Base interactions energy: -437.544 where: short stacking energy: -169.757 Base-Backbone interact. energy: -2.957 local terms energy: -212.723974 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -46.777 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: -127.800 (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: 274 Temperature: 1.000000 Total energy: -784.989828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.989828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.189828 (E_RNA) where: Base-Base interactions energy: -438.492 where: short stacking energy: -175.277 Base-Backbone interact. energy: -3.751 local terms energy: -214.946685 where: bonds (distance) C4'-P energy: -44.230 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -42.426 flat angles P-C4'-P energy: -34.546 tors. eta vs tors. theta energy: -49.467 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: 4, replica: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -773.752787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.752787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.152787 (E_RNA) where: Base-Base interactions energy: -428.486 where: short stacking energy: -169.818 Base-Backbone interact. energy: -3.015 local terms energy: -212.651234 where: bonds (distance) C4'-P energy: -46.158 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -40.713 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -48.379 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: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -777.435763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.435763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.235763 (E_RNA) where: Base-Base interactions energy: -431.221 where: short stacking energy: -167.349 Base-Backbone interact. energy: -2.801 local terms energy: -210.212939 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -41.483 flat angles P-C4'-P energy: -33.256 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: 6, replica: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -773.046053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.046053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.246053 (E_RNA) where: Base-Base interactions energy: -431.653 where: short stacking energy: -164.531 Base-Backbone interact. energy: -3.573 local terms energy: -210.020342 where: bonds (distance) C4'-P energy: -41.314 bonds (distance) P-C4' energy: -44.048 flat angles C4'-P-C4' energy: -43.937 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -48.364 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: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -761.967602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.967602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.567602 (E_RNA) where: Base-Base interactions energy: -417.741 where: short stacking energy: -158.248 Base-Backbone interact. energy: -2.993 local terms energy: -209.833482 where: bonds (distance) C4'-P energy: -46.544 bonds (distance) P-C4' energy: -44.737 flat angles C4'-P-C4' energy: -41.146 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -43.476 Dist. restrs. and SS energy: -131.400 (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: 274 Temperature: 1.250000 Total energy: -761.935121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.935121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.135121 (E_RNA) where: Base-Base interactions energy: -422.909 where: short stacking energy: -162.074 Base-Backbone interact. energy: -2.829 local terms energy: -208.397811 where: bonds (distance) C4'-P energy: -43.170 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -39.968 flat angles P-C4'-P energy: -33.115 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: -127.800 (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: 274 Temperature: 1.300000 Total energy: -747.902224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.902224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.702224 (E_RNA) where: Base-Base interactions energy: -412.225 where: short stacking energy: -155.633 Base-Backbone interact. energy: -2.208 local terms energy: -200.268997 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -41.833 flat angles C4'-P-C4' energy: -41.418 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -43.477 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: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -749.960167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.960167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.560167 (E_RNA) where: Base-Base interactions energy: -407.149 where: short stacking energy: -160.470 Base-Backbone interact. energy: -2.918 local terms energy: -208.493333 where: bonds (distance) C4'-P energy: -43.712 bonds (distance) P-C4' energy: -42.289 flat angles C4'-P-C4' energy: -42.614 flat angles P-C4'-P energy: -33.421 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: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -782.726555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.726555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.126555 (E_RNA) where: Base-Base interactions energy: -430.508 where: short stacking energy: -169.158 Base-Backbone interact. energy: -2.944 local terms energy: -219.673886 where: bonds (distance) C4'-P energy: -48.118 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -44.812 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: -129.600 (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: 275 Temperature: 0.950000 Total energy: -772.135494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.135494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.935494 (E_RNA) where: Base-Base interactions energy: -424.091 where: short stacking energy: -160.886 Base-Backbone interact. energy: -3.452 local terms energy: -211.392569 where: bonds (distance) C4'-P energy: -44.818 bonds (distance) P-C4' energy: -42.937 flat angles C4'-P-C4' energy: -44.981 flat angles P-C4'-P energy: -29.673 tors. eta vs tors. theta energy: -48.984 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: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -772.239166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.239166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.039166 (E_RNA) where: Base-Base interactions energy: -425.588 where: short stacking energy: -165.785 Base-Backbone interact. energy: -3.001 local terms energy: -210.449800 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -43.298 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -46.269 Dist. restrs. and SS energy: -133.200 (S_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: 275 Temperature: 1.050000 Total energy: -772.380534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.380534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.580534 (E_RNA) where: Base-Base interactions energy: -428.562 where: short stacking energy: -165.784 Base-Backbone interact. energy: -2.985 local terms energy: -213.033815 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -44.969 flat angles P-C4'-P energy: -33.683 tors. eta vs tors. theta energy: -43.775 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: 5, replica: 3 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -761.673840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.673840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.473840 (E_RNA) where: Base-Base interactions energy: -420.658 where: short stacking energy: -165.655 Base-Backbone interact. energy: -3.163 local terms energy: -204.653085 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -41.597 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -47.179 Dist. restrs. and SS energy: -133.200 (S_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: 275 Temperature: 1.150000 Total energy: -760.594810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.594810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.994810 (E_RNA) where: Base-Base interactions energy: -421.184 where: short stacking energy: -162.249 Base-Backbone interact. energy: -2.980 local terms energy: -206.830827 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -30.100 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: 7, replica: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -758.504114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.504114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.904114 (E_RNA) where: Base-Base interactions energy: -404.290 where: short stacking energy: -157.673 Base-Backbone interact. energy: -2.842 local terms energy: -221.772673 where: bonds (distance) C4'-P energy: -47.488 bonds (distance) P-C4' energy: -46.150 flat angles C4'-P-C4' energy: -45.875 flat angles P-C4'-P energy: -35.982 tors. eta vs tors. theta energy: -46.278 Dist. restrs. and SS energy: -129.600 (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: 275 Temperature: 1.250000 Total energy: -751.971827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.971827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.771827 (E_RNA) where: Base-Base interactions energy: -404.629 where: short stacking energy: -157.280 Base-Backbone interact. energy: -3.330 local terms energy: -210.812390 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -43.752 flat angles P-C4'-P energy: -32.738 tors. eta vs tors. theta energy: -45.755 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: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -748.331351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.331351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.931351 (E_RNA) where: Base-Base interactions energy: -409.662 where: short stacking energy: -164.178 Base-Backbone interact. energy: -3.201 local terms energy: -204.067691 where: bonds (distance) C4'-P energy: -40.190 bonds (distance) P-C4' energy: -39.271 flat angles C4'-P-C4' energy: -43.801 flat angles P-C4'-P energy: -34.542 tors. eta vs tors. theta energy: -46.263 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: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -752.727849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.727849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.127849 (E_RNA) where: Base-Base interactions energy: -406.016 where: short stacking energy: -156.597 Base-Backbone interact. energy: -3.576 local terms energy: -213.535983 where: bonds (distance) C4'-P energy: -46.793 bonds (distance) P-C4' energy: -44.225 flat angles C4'-P-C4' energy: -46.083 flat angles P-C4'-P energy: -32.701 tors. eta vs tors. theta energy: -43.735 Dist. restrs. and SS energy: -129.600 (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: 276 Temperature: 0.900000 Total energy: -781.599006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.599006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.999006 (E_RNA) where: Base-Base interactions energy: -433.986 where: short stacking energy: -165.577 Base-Backbone interact. energy: -3.190 local terms energy: -214.823110 where: bonds (distance) C4'-P energy: -45.545 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -44.235 flat angles P-C4'-P energy: -34.570 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: -129.600 (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: 276 Temperature: 0.950000 Total energy: -777.020238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.020238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.620238 (E_RNA) where: Base-Base interactions energy: -436.333 where: short stacking energy: -169.978 Base-Backbone interact. energy: -3.039 local terms energy: -206.248171 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -45.166 flat angles C4'-P-C4' energy: -42.403 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -47.253 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: 3, replica: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -779.249748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.249748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.849748 (E_RNA) where: Base-Base interactions energy: -428.319 where: short stacking energy: -166.607 Base-Backbone interact. energy: -3.012 local terms energy: -216.518456 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -40.632 flat angles C4'-P-C4' energy: -46.530 flat angles P-C4'-P energy: -36.179 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: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -774.394448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.394448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.194448 (E_RNA) where: Base-Base interactions energy: -423.681 where: short stacking energy: -165.353 Base-Backbone interact. energy: -4.879 local terms energy: -212.633612 where: bonds (distance) C4'-P energy: -46.635 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -42.779 flat angles P-C4'-P energy: -33.014 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: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -766.247320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.247320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.647320 (E_RNA) where: Base-Base interactions energy: -416.654 where: short stacking energy: -161.994 Base-Backbone interact. energy: -3.366 local terms energy: -216.627393 where: bonds (distance) C4'-P energy: -48.589 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -45.832 flat angles P-C4'-P energy: -33.527 tors. eta vs tors. theta energy: -45.962 Dist. restrs. and SS energy: -129.600 (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: 276 Temperature: 1.150000 Total energy: -748.891692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.891692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.691692 (E_RNA) where: Base-Base interactions energy: -412.259 where: short stacking energy: -154.903 Base-Backbone interact. energy: -3.234 local terms energy: -200.198632 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -42.697 flat angles C4'-P-C4' energy: -40.729 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -39.844 Dist. restrs. and SS energy: -133.200 (S_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: 276 Temperature: 1.200000 Total energy: -765.157129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.157129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.957129 (E_RNA) where: Base-Base interactions energy: -418.065 where: short stacking energy: -161.540 Base-Backbone interact. energy: -3.463 local terms energy: -210.428941 where: bonds (distance) C4'-P energy: -43.878 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -43.311 flat angles P-C4'-P energy: -32.214 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: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -759.491192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.491192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.891192 (E_RNA) where: Base-Base interactions energy: -410.479 where: short stacking energy: -164.139 Base-Backbone interact. energy: -2.907 local terms energy: -216.505596 where: bonds (distance) C4'-P energy: -46.196 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -40.822 flat angles P-C4'-P energy: -35.947 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: -129.600 (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: 276 Temperature: 1.300000 Total energy: -747.195351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.195351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.795351 (E_RNA) where: Base-Base interactions energy: -410.074 where: short stacking energy: -160.431 Base-Backbone interact. energy: -3.164 local terms energy: -202.557538 where: bonds (distance) C4'-P energy: -39.866 bonds (distance) P-C4' energy: -44.564 flat angles C4'-P-C4' energy: -43.466 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -44.939 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: 10, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -744.822606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.822606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.622606 (E_RNA) where: Base-Base interactions energy: -403.901 where: short stacking energy: -164.021 Base-Backbone interact. energy: -2.713 local terms energy: -205.009014 where: bonds (distance) C4'-P energy: -44.563 bonds (distance) P-C4' energy: -41.642 flat angles C4'-P-C4' energy: -42.424 flat angles P-C4'-P energy: -30.437 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: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -784.332434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.332434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.532434 (E_RNA) where: Base-Base interactions energy: -438.260 where: short stacking energy: -167.183 Base-Backbone interact. energy: -3.032 local terms energy: -215.240600 where: bonds (distance) C4'-P energy: -48.043 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -47.075 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -45.549 Dist. restrs. and SS energy: -127.800 (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: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -783.681986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.681986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.281986 (E_RNA) where: Base-Base interactions energy: -437.265 where: short stacking energy: -172.065 Base-Backbone interact. energy: -3.047 local terms energy: -211.970183 where: bonds (distance) C4'-P energy: -46.213 bonds (distance) P-C4' energy: -43.673 flat angles C4'-P-C4' energy: -40.223 flat angles P-C4'-P energy: -33.992 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: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -777.392634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.392634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.992634 (E_RNA) where: Base-Base interactions energy: -427.761 where: short stacking energy: -164.905 Base-Backbone interact. energy: -4.104 local terms energy: -214.127516 where: bonds (distance) C4'-P energy: -45.679 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -44.071 flat angles P-C4'-P energy: -34.997 tors. eta vs tors. theta energy: -46.259 Dist. restrs. and SS energy: -131.400 (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: 277 Temperature: 1.050000 Total energy: -772.421092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.421092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.821092 (E_RNA) where: Base-Base interactions energy: -429.004 where: short stacking energy: -164.921 Base-Backbone interact. energy: -3.618 local terms energy: -210.198823 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -44.320 flat angles P-C4'-P energy: -33.324 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: -129.600 (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: 277 Temperature: 1.100000 Total energy: -757.278834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.278834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.078834 (E_RNA) where: Base-Base interactions energy: -418.120 where: short stacking energy: -160.375 Base-Backbone interact. energy: -3.008 local terms energy: -202.950409 where: bonds (distance) C4'-P energy: -42.691 bonds (distance) P-C4' energy: -43.226 flat angles C4'-P-C4' energy: -43.780 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -43.647 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: 6, replica: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -768.375662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.375662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.575662 (E_RNA) where: Base-Base interactions energy: -423.624 where: short stacking energy: -164.806 Base-Backbone interact. energy: -3.104 local terms energy: -213.848235 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -46.258 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: -127.800 (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: 277 Temperature: 1.200000 Total energy: -740.802288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.802288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.202288 (E_RNA) where: Base-Base interactions energy: -410.082 where: short stacking energy: -161.463 Base-Backbone interact. energy: -2.374 local terms energy: -198.745743 where: bonds (distance) C4'-P energy: -44.823 bonds (distance) P-C4' energy: -38.411 flat angles C4'-P-C4' energy: -41.814 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -44.275 Dist. restrs. and SS energy: -129.600 (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: 277 Temperature: 1.250000 Total energy: -748.082527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.082527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.082527 (E_RNA) where: Base-Base interactions energy: -406.804 where: short stacking energy: -156.704 Base-Backbone interact. energy: -2.881 local terms energy: -212.397259 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -45.082 flat angles P-C4'-P energy: -36.069 tors. eta vs tors. theta energy: -44.534 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -747.635551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.635551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.235551 (E_RNA) where: Base-Base interactions energy: -402.594 where: short stacking energy: -154.006 Base-Backbone interact. energy: -3.558 local terms energy: -210.083245 where: bonds (distance) C4'-P energy: -44.892 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -42.473 flat angles P-C4'-P energy: -34.422 tors. eta vs tors. theta energy: -43.930 Dist. restrs. and SS energy: -131.400 (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: 277 Temperature: 1.350000 Total energy: -754.362268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.362268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.362268 (E_RNA) where: Base-Base interactions energy: -414.481 where: short stacking energy: -168.792 Base-Backbone interact. energy: -2.879 local terms energy: -211.001996 where: bonds (distance) C4'-P energy: -45.624 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -46.175 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -47.777 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: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -785.604057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.604057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.804057 (E_RNA) where: Base-Base interactions energy: -442.408 where: short stacking energy: -170.119 Base-Backbone interact. energy: -3.110 local terms energy: -212.286697 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -41.900 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: -127.800 (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: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -785.255660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.255660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.855660 (E_RNA) where: Base-Base interactions energy: -438.999 where: short stacking energy: -173.052 Base-Backbone interact. energy: -3.024 local terms energy: -211.832360 where: bonds (distance) C4'-P energy: -46.961 bonds (distance) P-C4' energy: -43.005 flat angles C4'-P-C4' energy: -41.402 flat angles P-C4'-P energy: -32.083 tors. eta vs tors. theta energy: -48.380 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: 3, replica: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -780.539729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.539729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.539729 (E_RNA) where: Base-Base interactions energy: -437.190 where: short stacking energy: -164.921 Base-Backbone interact. energy: -3.529 local terms energy: -213.820201 where: bonds (distance) C4'-P energy: -48.899 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -43.458 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -45.428 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -766.785578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.785578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.185578 (E_RNA) where: Base-Base interactions energy: -418.466 where: short stacking energy: -151.196 Base-Backbone interact. energy: -3.143 local terms energy: -215.576722 where: bonds (distance) C4'-P energy: -46.544 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -45.185 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -46.926 Dist. restrs. and SS energy: -129.600 (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: 278 Temperature: 1.100000 Total energy: -771.797582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.797582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.197582 (E_RNA) where: Base-Base interactions energy: -433.690 where: short stacking energy: -167.552 Base-Backbone interact. energy: -3.028 local terms energy: -205.479376 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -38.000 flat angles P-C4'-P energy: -33.827 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: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -760.771202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.771202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.171202 (E_RNA) where: Base-Base interactions energy: -419.459 where: short stacking energy: -164.019 Base-Backbone interact. energy: -0.780 local terms energy: -210.932194 where: bonds (distance) C4'-P energy: -45.179 bonds (distance) P-C4' energy: -41.649 flat angles C4'-P-C4' energy: -44.526 flat angles P-C4'-P energy: -35.774 tors. eta vs tors. theta energy: -43.804 Dist. restrs. and SS energy: -129.600 (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: 278 Temperature: 1.200000 Total energy: -746.924071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.924071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.924071 (E_RNA) where: Base-Base interactions energy: -410.681 where: short stacking energy: -157.284 Base-Backbone interact. energy: -2.904 local terms energy: -207.339263 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -42.888 flat angles C4'-P-C4' energy: -41.870 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -44.186 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -743.644027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.644027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.844027 (E_RNA) where: Base-Base interactions energy: -400.715 where: short stacking energy: -150.249 Base-Backbone interact. energy: -3.511 local terms energy: -211.617404 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -45.100 flat angles P-C4'-P energy: -33.859 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: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -739.338502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.338502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.738502 (E_RNA) where: Base-Base interactions energy: -405.604 where: short stacking energy: -155.971 Base-Backbone interact. energy: -3.174 local terms energy: -200.960484 where: bonds (distance) C4'-P energy: -41.492 bonds (distance) P-C4' energy: -39.307 flat angles C4'-P-C4' energy: -44.205 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -43.099 Dist. restrs. and SS energy: -129.600 (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: 278 Temperature: 1.350000 Total energy: -734.766177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.766177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.766177 (E_RNA) where: Base-Base interactions energy: -399.775 where: short stacking energy: -150.593 Base-Backbone interact. energy: -3.306 local terms energy: -205.684503 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -42.415 flat angles C4'-P-C4' energy: -42.800 flat angles P-C4'-P energy: -31.176 tors. eta vs tors. theta energy: -44.961 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -786.461606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.461606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.461606 (E_RNA) where: Base-Base interactions energy: -443.750 where: short stacking energy: -168.376 Base-Backbone interact. energy: -3.040 local terms energy: -213.671721 where: bonds (distance) C4'-P energy: -44.887 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -43.950 flat angles P-C4'-P energy: -34.119 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -791.183075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.183075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.783075 (E_RNA) where: Base-Base interactions energy: -440.008 where: short stacking energy: -173.278 Base-Backbone interact. energy: -3.656 local terms energy: -216.119136 where: bonds (distance) C4'-P energy: -44.901 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -44.703 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -51.698 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: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -770.880920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.880920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.280920 (E_RNA) where: Base-Base interactions energy: -429.770 where: short stacking energy: -158.878 Base-Backbone interact. energy: -2.865 local terms energy: -208.645943 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -40.615 flat angles C4'-P-C4' energy: -44.003 flat angles P-C4'-P energy: -33.170 tors. eta vs tors. theta energy: -46.198 Dist. restrs. and SS energy: -129.600 (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: 279 Temperature: 1.050000 Total energy: -768.504295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.504295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.104295 (E_RNA) where: Base-Base interactions energy: -428.552 where: short stacking energy: -157.825 Base-Backbone interact. energy: -3.099 local terms energy: -205.452829 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -42.167 flat angles P-C4'-P energy: -30.465 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: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -759.357573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.357573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.957573 (E_RNA) where: Base-Base interactions energy: -414.402 where: short stacking energy: -166.192 Base-Backbone interact. energy: -2.728 local terms energy: -210.827589 where: bonds (distance) C4'-P energy: -42.732 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -43.840 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -47.047 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: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -750.589195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.589195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.589195 (E_RNA) where: Base-Base interactions energy: -404.632 where: short stacking energy: -150.985 Base-Backbone interact. energy: -2.893 local terms energy: -217.064853 where: bonds (distance) C4'-P energy: -48.523 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -44.812 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -46.139 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -754.942100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.942100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.142100 (E_RNA) where: Base-Base interactions energy: -414.686 where: short stacking energy: -164.023 Base-Backbone interact. energy: -2.340 local terms energy: -210.115753 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -44.270 flat angles P-C4'-P energy: -28.915 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: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -751.395765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.395765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.195765 (E_RNA) where: Base-Base interactions energy: -408.650 where: short stacking energy: -149.362 Base-Backbone interact. energy: -3.469 local terms energy: -206.076279 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -45.493 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -46.307 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: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -747.704567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.704567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.904567 (E_RNA) where: Base-Base interactions energy: -411.295 where: short stacking energy: -158.970 Base-Backbone interact. energy: -3.376 local terms energy: -205.234064 where: bonds (distance) C4'-P energy: -43.344 bonds (distance) P-C4' energy: -41.379 flat angles C4'-P-C4' energy: -42.697 flat angles P-C4'-P energy: -31.632 tors. eta vs tors. theta energy: -46.183 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: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -751.829621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.829621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.029621 (E_RNA) where: Base-Base interactions energy: -408.630 where: short stacking energy: -156.907 Base-Backbone interact. energy: -3.030 local terms energy: -212.370260 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -41.810 flat angles P-C4'-P energy: -35.107 tors. eta vs tors. theta energy: -45.488 Dist. restrs. and SS energy: -127.800 (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: 280 Temperature: 0.900000 Total energy: -787.717187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.717187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.317187 (E_RNA) where: Base-Base interactions energy: -433.913 where: short stacking energy: -170.170 Base-Backbone interact. energy: -3.029 local terms energy: -219.375808 where: bonds (distance) C4'-P energy: -48.304 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -34.353 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: -131.400 (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: 280 Temperature: 0.950000 Total energy: -778.875695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.875695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.675695 (E_RNA) where: Base-Base interactions energy: -432.081 where: short stacking energy: -165.783 Base-Backbone interact. energy: -3.215 local terms energy: -219.380190 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -46.113 flat angles P-C4'-P energy: -33.782 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -777.026937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.026937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.626937 (E_RNA) where: Base-Base interactions energy: -435.921 where: short stacking energy: -167.850 Base-Backbone interact. energy: -2.965 local terms energy: -206.741437 where: bonds (distance) C4'-P energy: -47.153 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -43.232 flat angles P-C4'-P energy: -31.950 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: 4, replica: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -785.561154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.561154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.161154 (E_RNA) where: Base-Base interactions energy: -444.140 where: short stacking energy: -170.542 Base-Backbone interact. energy: -2.980 local terms energy: -207.041238 where: bonds (distance) C4'-P energy: -45.368 bonds (distance) P-C4' energy: -40.940 flat angles C4'-P-C4' energy: -41.513 flat angles P-C4'-P energy: -31.810 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: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -760.235970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.235970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.435970 (E_RNA) where: Base-Base interactions energy: -426.447 where: short stacking energy: -169.218 Base-Backbone interact. energy: -2.913 local terms energy: -203.075547 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -42.337 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -46.431 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: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -769.416174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.416174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.016174 (E_RNA) where: Base-Base interactions energy: -428.142 where: short stacking energy: -158.104 Base-Backbone interact. energy: -3.715 local terms energy: -206.158962 where: bonds (distance) C4'-P energy: -47.413 bonds (distance) P-C4' energy: -42.533 flat angles C4'-P-C4' energy: -38.678 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -45.516 Dist. restrs. and SS energy: -131.400 (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: 280 Temperature: 1.200000 Total energy: -759.950676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.950676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.950676 (E_RNA) where: Base-Base interactions energy: -432.088 where: short stacking energy: -166.556 Base-Backbone interact. energy: -3.014 local terms energy: -198.848946 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -40.017 flat angles P-C4'-P energy: -32.491 tors. eta vs tors. theta energy: -42.474 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -754.282661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.282661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.882661 (E_RNA) where: Base-Base interactions energy: -410.375 where: short stacking energy: -159.238 Base-Backbone interact. energy: -2.639 local terms energy: -209.869220 where: bonds (distance) C4'-P energy: -43.472 bonds (distance) P-C4' energy: -43.263 flat angles C4'-P-C4' energy: -44.137 flat angles P-C4'-P energy: -32.768 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: 9, replica: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -754.854967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.854967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.054967 (E_RNA) where: Base-Base interactions energy: -416.454 where: short stacking energy: -160.896 Base-Backbone interact. energy: -3.067 local terms energy: -207.534373 where: bonds (distance) C4'-P energy: -44.531 bonds (distance) P-C4' energy: -39.993 flat angles C4'-P-C4' energy: -44.038 flat angles P-C4'-P energy: -33.353 tors. eta vs tors. theta energy: -45.620 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: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -741.870783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.870783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.070783 (E_RNA) where: Base-Base interactions energy: -405.221 where: short stacking energy: -155.028 Base-Backbone interact. energy: -3.619 local terms energy: -205.231295 where: bonds (distance) C4'-P energy: -45.884 bonds (distance) P-C4' energy: -41.544 flat angles C4'-P-C4' energy: -42.745 flat angles P-C4'-P energy: -32.786 tors. eta vs tors. theta energy: -42.272 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: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -791.230372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.230372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.830372 (E_RNA) where: Base-Base interactions energy: -443.309 where: short stacking energy: -169.682 Base-Backbone interact. energy: -2.972 local terms energy: -213.548995 where: bonds (distance) C4'-P energy: -48.188 bonds (distance) P-C4' energy: -40.912 flat angles C4'-P-C4' energy: -44.609 flat angles P-C4'-P energy: -36.046 tors. eta vs tors. theta energy: -43.793 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: 2, replica: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -783.703721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.703721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.303721 (E_RNA) where: Base-Base interactions energy: -434.958 where: short stacking energy: -167.309 Base-Backbone interact. energy: -3.191 local terms energy: -214.154699 where: bonds (distance) C4'-P energy: -45.087 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -41.960 flat angles P-C4'-P energy: -35.860 tors. eta vs tors. theta energy: -46.389 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: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -774.295502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.295502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.495502 (E_RNA) where: Base-Base interactions energy: -424.604 where: short stacking energy: -159.306 Base-Backbone interact. energy: -3.602 local terms energy: -218.288894 where: bonds (distance) C4'-P energy: -48.953 bonds (distance) P-C4' energy: -42.581 flat angles C4'-P-C4' energy: -43.875 flat angles P-C4'-P energy: -34.699 tors. eta vs tors. theta energy: -48.181 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: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -778.222093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.222093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.822093 (E_RNA) where: Base-Base interactions energy: -435.094 where: short stacking energy: -168.293 Base-Backbone interact. energy: -2.982 local terms energy: -208.746477 where: bonds (distance) C4'-P energy: -42.844 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -43.784 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: -131.400 (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: 281 Temperature: 1.100000 Total energy: -766.223033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.223033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.223033 (E_RNA) where: Base-Base interactions energy: -429.615 where: short stacking energy: -166.922 Base-Backbone interact. energy: -3.234 local terms energy: -207.374336 where: bonds (distance) C4'-P energy: -43.849 bonds (distance) P-C4' energy: -40.568 flat angles C4'-P-C4' energy: -43.974 flat angles P-C4'-P energy: -31.632 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -768.838476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.838476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.438476 (E_RNA) where: Base-Base interactions energy: -426.644 where: short stacking energy: -165.996 Base-Backbone interact. energy: -3.060 local terms energy: -207.734430 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -41.630 flat angles C4'-P-C4' energy: -39.119 flat angles P-C4'-P energy: -32.482 tors. eta vs tors. theta energy: -47.675 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: 7, replica: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -759.620961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.620961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.220961 (E_RNA) where: Base-Base interactions energy: -415.149 where: short stacking energy: -155.781 Base-Backbone interact. energy: -3.718 local terms energy: -209.353306 where: bonds (distance) C4'-P energy: -45.762 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -44.555 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -45.572 Dist. restrs. and SS energy: -131.400 (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: 281 Temperature: 1.250000 Total energy: -762.058208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.058208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.458208 (E_RNA) where: Base-Base interactions energy: -417.983 where: short stacking energy: -161.040 Base-Backbone interact. energy: -3.027 local terms energy: -211.447687 where: bonds (distance) C4'-P energy: -47.449 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -34.207 tors. eta vs tors. theta energy: -43.688 Dist. restrs. and SS energy: -129.600 (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: 281 Temperature: 1.300000 Total energy: -747.802090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.802090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.602090 (E_RNA) where: Base-Base interactions energy: -405.031 where: short stacking energy: -155.418 Base-Backbone interact. energy: -2.037 local terms energy: -207.534519 where: bonds (distance) C4'-P energy: -46.626 bonds (distance) P-C4' energy: -40.190 flat angles C4'-P-C4' energy: -42.345 flat angles P-C4'-P energy: -34.999 tors. eta vs tors. theta energy: -43.375 Dist. restrs. and SS energy: -133.200 (S_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: 281 Temperature: 1.350000 Total energy: -727.190111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.190111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.190111 (E_RNA) where: Base-Base interactions energy: -395.770 where: short stacking energy: -153.703 Base-Backbone interact. energy: -3.006 local terms energy: -202.414572 where: bonds (distance) C4'-P energy: -45.169 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -44.446 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -39.896 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -782.668628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.668628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.268628 (E_RNA) where: Base-Base interactions energy: -439.268 where: short stacking energy: -170.750 Base-Backbone interact. energy: -3.083 local terms energy: -208.917104 where: bonds (distance) C4'-P energy: -46.171 bonds (distance) P-C4' energy: -38.118 flat angles C4'-P-C4' energy: -43.653 flat angles P-C4'-P energy: -34.750 tors. eta vs tors. theta energy: -46.225 Dist. restrs. and SS energy: -131.400 (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: 282 Temperature: 0.950000 Total energy: -778.809709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.809709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.409709 (E_RNA) where: Base-Base interactions energy: -437.895 where: short stacking energy: -167.705 Base-Backbone interact. energy: -3.188 local terms energy: -206.326662 where: bonds (distance) C4'-P energy: -46.796 bonds (distance) P-C4' energy: -39.037 flat angles C4'-P-C4' energy: -40.952 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: -131.400 (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: 282 Temperature: 1.000000 Total energy: -775.922166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.922166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.522166 (E_RNA) where: Base-Base interactions energy: -431.018 where: short stacking energy: -164.038 Base-Backbone interact. energy: -2.997 local terms energy: -210.506597 where: bonds (distance) C4'-P energy: -45.647 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -39.592 flat angles P-C4'-P energy: -34.760 tors. eta vs tors. theta energy: -45.620 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: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -776.120337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.120337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.520337 (E_RNA) where: Base-Base interactions energy: -428.137 where: short stacking energy: -170.073 Base-Backbone interact. energy: -2.988 local terms energy: -215.395176 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -43.111 flat angles P-C4'-P energy: -35.629 tors. eta vs tors. theta energy: -47.740 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: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -770.293981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.293981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.693981 (E_RNA) where: Base-Base interactions energy: -428.858 where: short stacking energy: -165.619 Base-Backbone interact. energy: 0.033 local terms energy: -211.868915 where: bonds (distance) C4'-P energy: -44.417 bonds (distance) P-C4' energy: -43.398 flat angles C4'-P-C4' energy: -45.239 flat angles P-C4'-P energy: -30.720 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: -129.600 (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: 282 Temperature: 1.150000 Total energy: -767.238936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.238936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.638936 (E_RNA) where: Base-Base interactions energy: -423.936 where: short stacking energy: -165.771 Base-Backbone interact. energy: -3.405 local terms energy: -210.298070 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -39.408 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: -129.600 (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: 282 Temperature: 1.200000 Total energy: -740.741036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.741036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.741036 (E_RNA) where: Base-Base interactions energy: -400.193 where: short stacking energy: -154.222 Base-Backbone interact. energy: -3.019 local terms energy: -211.529711 where: bonds (distance) C4'-P energy: -45.522 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -46.443 flat angles P-C4'-P energy: -31.186 tors. eta vs tors. theta energy: -42.948 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -765.850901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.850901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.250901 (E_RNA) where: Base-Base interactions energy: -425.867 where: short stacking energy: -159.606 Base-Backbone interact. energy: -3.819 local terms energy: -206.565206 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -42.546 flat angles C4'-P-C4' energy: -43.648 flat angles P-C4'-P energy: -33.505 tors. eta vs tors. theta energy: -44.760 Dist. restrs. and SS energy: -129.600 (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: 282 Temperature: 1.300000 Total energy: -738.331505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.331505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.931505 (E_RNA) where: Base-Base interactions energy: -395.171 where: short stacking energy: -156.051 Base-Backbone interact. energy: -3.128 local terms energy: -208.632350 where: bonds (distance) C4'-P energy: -45.150 bonds (distance) P-C4' energy: -41.815 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -34.651 tors. eta vs tors. theta energy: -43.555 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: 10, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -760.656712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.656712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.656712 (E_RNA) where: Base-Base interactions energy: -424.998 where: short stacking energy: -159.503 Base-Backbone interact. energy: -2.740 local terms energy: -206.918700 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -42.666 flat angles C4'-P-C4' energy: -40.959 flat angles P-C4'-P energy: -33.136 tors. eta vs tors. theta energy: -48.287 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: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -785.405624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.405624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.205624 (E_RNA) where: Base-Base interactions energy: -429.671 where: short stacking energy: -160.470 Base-Backbone interact. energy: -3.351 local terms energy: -219.183355 where: bonds (distance) C4'-P energy: -47.984 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -44.074 flat angles P-C4'-P energy: -32.800 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: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -774.284633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.284633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.684633 (E_RNA) where: Base-Base interactions energy: -435.134 where: short stacking energy: -168.876 Base-Backbone interact. energy: -3.283 local terms energy: -206.267770 where: bonds (distance) C4'-P energy: -45.758 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -41.972 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -47.236 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: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -783.635422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.635422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.235422 (E_RNA) where: Base-Base interactions energy: -432.051 where: short stacking energy: -164.628 Base-Backbone interact. energy: -4.018 local terms energy: -216.166214 where: bonds (distance) C4'-P energy: -46.296 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -41.498 flat angles P-C4'-P energy: -33.735 tors. eta vs tors. theta energy: -50.596 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: 4, replica: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -784.125601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.125601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.725601 (E_RNA) where: Base-Base interactions energy: -436.095 where: short stacking energy: -170.024 Base-Backbone interact. energy: -3.241 local terms energy: -213.390102 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -42.781 flat angles P-C4'-P energy: -35.200 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: -131.400 (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: 283 Temperature: 1.100000 Total energy: -768.255141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.255141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.855141 (E_RNA) where: Base-Base interactions energy: -424.961 where: short stacking energy: -162.126 Base-Backbone interact. energy: -2.945 local terms energy: -208.949342 where: bonds (distance) C4'-P energy: -47.086 bonds (distance) P-C4' energy: -40.566 flat angles C4'-P-C4' energy: -43.565 flat angles P-C4'-P energy: -30.044 tors. eta vs tors. theta energy: -47.688 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: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -749.871605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.871605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.671605 (E_RNA) where: Base-Base interactions energy: -404.347 where: short stacking energy: -159.339 Base-Backbone interact. energy: -2.923 local terms energy: -209.402018 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -43.918 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -45.825 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -753.937413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.937413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.337413 (E_RNA) where: Base-Base interactions energy: -413.872 where: short stacking energy: -154.840 Base-Backbone interact. energy: -3.383 local terms energy: -207.082959 where: bonds (distance) C4'-P energy: -45.087 bonds (distance) P-C4' energy: -45.191 flat angles C4'-P-C4' energy: -39.214 flat angles P-C4'-P energy: -32.472 tors. eta vs tors. theta energy: -45.119 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -754.834760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.834760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.834760 (E_RNA) where: Base-Base interactions energy: -415.297 where: short stacking energy: -152.878 Base-Backbone interact. energy: -3.668 local terms energy: -209.870331 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -41.113 flat angles P-C4'-P energy: -33.765 tors. eta vs tors. theta energy: -45.710 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: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -762.682331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.682331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.482331 (E_RNA) where: Base-Base interactions energy: -420.957 where: short stacking energy: -161.183 Base-Backbone interact. energy: -2.967 local terms energy: -205.557625 where: bonds (distance) C4'-P energy: -42.874 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -44.011 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -46.216 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: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -753.857030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.857030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.657030 (E_RNA) where: Base-Base interactions energy: -406.006 where: short stacking energy: -158.036 Base-Backbone interact. energy: -2.998 local terms energy: -211.653618 where: bonds (distance) C4'-P energy: -43.150 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -44.254 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -46.232 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: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -781.608578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.608578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.608578 (E_RNA) where: Base-Base interactions energy: -439.354 where: short stacking energy: -163.824 Base-Backbone interact. energy: -4.250 local terms energy: -212.003967 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -43.673 flat angles C4'-P-C4' energy: -40.300 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -783.782998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.782998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.382998 (E_RNA) where: Base-Base interactions energy: -439.081 where: short stacking energy: -171.162 Base-Backbone interact. energy: -2.965 local terms energy: -210.336750 where: bonds (distance) C4'-P energy: -46.477 bonds (distance) P-C4' energy: -40.214 flat angles C4'-P-C4' energy: -43.571 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: -46.377 Dist. restrs. and SS energy: -131.400 (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: 284 Temperature: 1.000000 Total energy: -774.823728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.823728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.223728 (E_RNA) where: Base-Base interactions energy: -430.040 where: short stacking energy: -166.171 Base-Backbone interact. energy: -2.977 local terms energy: -212.206502 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -43.937 flat angles C4'-P-C4' energy: -42.514 flat angles P-C4'-P energy: -32.618 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: -129.600 (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: 284 Temperature: 1.050000 Total energy: -772.372328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.372328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.972328 (E_RNA) where: Base-Base interactions energy: -423.627 where: short stacking energy: -164.650 Base-Backbone interact. energy: -3.016 local terms energy: -214.329324 where: bonds (distance) C4'-P energy: -46.055 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -43.730 flat angles P-C4'-P energy: -35.838 tors. eta vs tors. theta energy: -46.097 Dist. restrs. and SS energy: -131.400 (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: 284 Temperature: 1.100000 Total energy: -765.266604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.266604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.266604 (E_RNA) where: Base-Base interactions energy: -427.707 where: short stacking energy: -168.094 Base-Backbone interact. energy: -3.053 local terms energy: -208.505856 where: bonds (distance) C4'-P energy: -42.006 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -44.613 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -47.511 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: 6, replica: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -770.356654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.356654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.956654 (E_RNA) where: Base-Base interactions energy: -432.541 where: short stacking energy: -161.316 Base-Backbone interact. energy: -3.035 local terms energy: -203.381054 where: bonds (distance) C4'-P energy: -45.799 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -39.186 flat angles P-C4'-P energy: -31.887 tors. eta vs tors. theta energy: -44.085 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: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -760.133904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.133904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.333904 (E_RNA) where: Base-Base interactions energy: -419.437 where: short stacking energy: -154.419 Base-Backbone interact. energy: -3.063 local terms energy: -209.833253 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -45.131 flat angles P-C4'-P energy: -33.207 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: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -760.936141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.936141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.536141 (E_RNA) where: Base-Base interactions energy: -421.204 where: short stacking energy: -165.283 Base-Backbone interact. energy: -4.447 local terms energy: -203.885203 where: bonds (distance) C4'-P energy: -39.933 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -41.430 flat angles P-C4'-P energy: -35.840 tors. eta vs tors. theta energy: -46.275 Dist. restrs. and SS energy: -131.400 (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: 284 Temperature: 1.300000 Total energy: -760.566211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.566211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.766211 (E_RNA) where: Base-Base interactions energy: -428.821 where: short stacking energy: -163.111 Base-Backbone interact. energy: -3.032 local terms energy: -200.913004 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -38.607 flat angles C4'-P-C4' energy: -41.149 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: -127.800 (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: 284 Temperature: 1.350000 Total energy: -751.717273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.717273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.317273 (E_RNA) where: Base-Base interactions energy: -409.771 where: short stacking energy: -156.499 Base-Backbone interact. energy: -3.016 local terms energy: -207.530767 where: bonds (distance) C4'-P energy: -47.335 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -42.520 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -43.653 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: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -775.536643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.536643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.736643 (E_RNA) where: Base-Base interactions energy: -428.186 where: short stacking energy: -169.895 Base-Backbone interact. energy: -2.367 local terms energy: -217.183182 where: bonds (distance) C4'-P energy: -46.792 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -45.506 flat angles P-C4'-P energy: -33.820 tors. eta vs tors. theta energy: -46.917 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: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -776.541149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.541149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.141149 (E_RNA) where: Base-Base interactions energy: -432.835 where: short stacking energy: -166.230 Base-Backbone interact. energy: -3.260 local terms energy: -209.046129 where: bonds (distance) C4'-P energy: -43.940 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -42.637 flat angles P-C4'-P energy: -32.914 tors. eta vs tors. theta energy: -45.616 Dist. restrs. and SS energy: -131.400 (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: 285 Temperature: 1.000000 Total energy: -786.834140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.834140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.434140 (E_RNA) where: Base-Base interactions energy: -440.341 where: short stacking energy: -168.623 Base-Backbone interact. energy: -3.044 local terms energy: -212.048812 where: bonds (distance) C4'-P energy: -43.998 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -40.711 flat angles P-C4'-P energy: -34.398 tors. eta vs tors. theta energy: -48.213 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: 4, replica: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -773.174476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.174476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.774476 (E_RNA) where: Base-Base interactions energy: -426.636 where: short stacking energy: -165.282 Base-Backbone interact. energy: 0.881 local terms energy: -216.019644 where: bonds (distance) C4'-P energy: -44.197 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -46.148 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: -131.400 (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: 285 Temperature: 1.100000 Total energy: -768.818331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.818331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.018331 (E_RNA) where: Base-Base interactions energy: -430.212 where: short stacking energy: -163.805 Base-Backbone interact. energy: -3.753 local terms energy: -207.053510 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -42.031 flat angles C4'-P-C4' energy: -42.193 flat angles P-C4'-P energy: -32.067 tors. eta vs tors. theta energy: -47.221 Dist. restrs. and SS energy: -127.800 (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: 285 Temperature: 1.150000 Total energy: -774.368648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.368648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.768648 (E_RNA) where: Base-Base interactions energy: -426.553 where: short stacking energy: -171.954 Base-Backbone interact. energy: -3.638 local terms energy: -214.577880 where: bonds (distance) C4'-P energy: -45.512 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -44.213 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: -129.600 (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: 285 Temperature: 1.200000 Total energy: -763.986448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.986448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.586448 (E_RNA) where: Base-Base interactions energy: -424.362 where: short stacking energy: -160.347 Base-Backbone interact. energy: -3.675 local terms energy: -204.549255 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -39.731 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -44.046 Dist. restrs. and SS energy: -131.400 (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: 285 Temperature: 1.250000 Total energy: -758.373410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.373410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.973410 (E_RNA) where: Base-Base interactions energy: -424.246 where: short stacking energy: -164.778 Base-Backbone interact. energy: 0.186 local terms energy: -202.913578 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -39.908 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -33.926 tors. eta vs tors. theta energy: -44.837 Dist. restrs. and SS energy: -131.400 (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: 285 Temperature: 1.300000 Total energy: -766.774210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.774210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.774210 (E_RNA) where: Base-Base interactions energy: -430.758 where: short stacking energy: -170.206 Base-Backbone interact. energy: -3.539 local terms energy: -206.477345 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -38.701 flat angles P-C4'-P energy: -31.682 tors. eta vs tors. theta energy: -46.513 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -762.607697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.607697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.207697 (E_RNA) where: Base-Base interactions energy: -425.099 where: short stacking energy: -156.728 Base-Backbone interact. energy: -3.219 local terms energy: -202.889391 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -41.447 flat angles P-C4'-P energy: -35.702 tors. eta vs tors. theta energy: -44.116 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: 1, replica: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -781.494935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.494935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.494935 (E_RNA) where: Base-Base interactions energy: -435.839 where: short stacking energy: -162.177 Base-Backbone interact. energy: -3.178 local terms energy: -216.477437 where: bonds (distance) C4'-P energy: -46.781 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -44.909 flat angles P-C4'-P energy: -33.384 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -779.576260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.576260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.176260 (E_RNA) where: Base-Base interactions energy: -431.052 where: short stacking energy: -164.995 Base-Backbone interact. energy: -2.987 local terms energy: -214.137537 where: bonds (distance) C4'-P energy: -44.959 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -32.912 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: -131.400 (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: 286 Temperature: 1.000000 Total energy: -783.283439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.283439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.883439 (E_RNA) where: Base-Base interactions energy: -434.214 where: short stacking energy: -170.230 Base-Backbone interact. energy: -1.227 local terms energy: -216.442486 where: bonds (distance) C4'-P energy: -46.466 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -33.903 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: -131.400 (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: 286 Temperature: 1.050000 Total energy: -776.476899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.476899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.076899 (E_RNA) where: Base-Base interactions energy: -433.285 where: short stacking energy: -170.258 Base-Backbone interact. energy: -2.949 local terms energy: -208.843002 where: bonds (distance) C4'-P energy: -44.063 bonds (distance) P-C4' energy: -44.200 flat angles C4'-P-C4' energy: -42.045 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: -131.400 (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: 286 Temperature: 1.100000 Total energy: -776.093743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.093743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.693743 (E_RNA) where: Base-Base interactions energy: -424.206 where: short stacking energy: -161.143 Base-Backbone interact. energy: -2.940 local terms energy: -217.547029 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -44.023 flat angles P-C4'-P energy: -37.637 tors. eta vs tors. theta energy: -47.857 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: 6, replica: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -763.379739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.379739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.779739 (E_RNA) where: Base-Base interactions energy: -422.617 where: short stacking energy: -164.112 Base-Backbone interact. energy: -2.974 local terms energy: -208.188767 where: bonds (distance) C4'-P energy: -40.822 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -44.786 flat angles P-C4'-P energy: -29.653 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: -129.600 (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: 286 Temperature: 1.200000 Total energy: -769.881675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.881675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.281675 (E_RNA) where: Base-Base interactions energy: -431.721 where: short stacking energy: -163.789 Base-Backbone interact. energy: -1.535 local terms energy: -207.025863 where: bonds (distance) C4'-P energy: -44.297 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -43.226 flat angles P-C4'-P energy: -32.880 tors. eta vs tors. theta energy: -45.192 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -762.559298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.559298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.159298 (E_RNA) where: Base-Base interactions energy: -422.017 where: short stacking energy: -161.872 Base-Backbone interact. energy: -3.048 local terms energy: -206.093477 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -40.440 flat angles C4'-P-C4' energy: -43.767 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -47.460 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: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -756.909357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.909357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.509357 (E_RNA) where: Base-Base interactions energy: -413.659 where: short stacking energy: -163.735 Base-Backbone interact. energy: -2.787 local terms energy: -209.063133 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -44.759 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -44.511 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: 10, replica: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -752.573692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.573692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.573692 (E_RNA) where: Base-Base interactions energy: -415.420 where: short stacking energy: -160.983 Base-Backbone interact. energy: -3.467 local terms energy: -207.686191 where: bonds (distance) C4'-P energy: -41.353 bonds (distance) P-C4' energy: -44.035 flat angles C4'-P-C4' energy: -41.668 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -45.365 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -774.965281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.965281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.565281 (E_RNA) where: Base-Base interactions energy: -422.213 where: short stacking energy: -165.872 Base-Backbone interact. energy: -3.007 local terms energy: -218.345316 where: bonds (distance) C4'-P energy: -48.328 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -43.644 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: -131.400 (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: 287 Temperature: 0.950000 Total energy: -787.790331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.790331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.590331 (E_RNA) where: Base-Base interactions energy: -434.985 where: short stacking energy: -166.796 Base-Backbone interact. energy: -3.006 local terms energy: -216.599290 where: bonds (distance) C4'-P energy: -46.352 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -45.157 flat angles P-C4'-P energy: -32.125 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: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -772.866314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.866314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.466314 (E_RNA) where: Base-Base interactions energy: -426.275 where: short stacking energy: -161.987 Base-Backbone interact. energy: -3.110 local terms energy: -212.081922 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -46.268 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -41.501 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: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -769.506904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.506904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.906904 (E_RNA) where: Base-Base interactions energy: -420.831 where: short stacking energy: -155.743 Base-Backbone interact. energy: -2.956 local terms energy: -216.120057 where: bonds (distance) C4'-P energy: -46.999 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -45.558 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: -129.600 (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: 287 Temperature: 1.100000 Total energy: -772.119911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.119911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.719911 (E_RNA) where: Base-Base interactions energy: -427.952 where: short stacking energy: -161.099 Base-Backbone interact. energy: -2.962 local terms energy: -209.806520 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -42.175 flat angles P-C4'-P energy: -34.033 tors. eta vs tors. theta energy: -45.885 Dist. restrs. and SS energy: -131.400 (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: 287 Temperature: 1.150000 Total energy: -763.409951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.409951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.609951 (E_RNA) where: Base-Base interactions energy: -418.654 where: short stacking energy: -155.749 Base-Backbone interact. energy: -3.029 local terms energy: -213.926928 where: bonds (distance) C4'-P energy: -47.725 bonds (distance) P-C4' energy: -44.291 flat angles C4'-P-C4' energy: -42.303 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -45.981 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: 7, replica: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -761.448086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.448086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.048086 (E_RNA) where: Base-Base interactions energy: -419.561 where: short stacking energy: -160.823 Base-Backbone interact. energy: -3.076 local terms energy: -207.410312 where: bonds (distance) C4'-P energy: -45.633 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -37.955 flat angles P-C4'-P energy: -34.301 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: 8, replica: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -764.433514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.433514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.033514 (E_RNA) where: Base-Base interactions energy: -417.530 where: short stacking energy: -158.523 Base-Backbone interact. energy: -5.017 local terms energy: -210.486549 where: bonds (distance) C4'-P energy: -42.754 bonds (distance) P-C4' energy: -43.385 flat angles C4'-P-C4' energy: -43.093 flat angles P-C4'-P energy: -34.708 tors. eta vs tors. theta energy: -46.546 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: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -758.491933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.491933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.691933 (E_RNA) where: Base-Base interactions energy: -420.470 where: short stacking energy: -159.053 Base-Backbone interact. energy: -3.462 local terms energy: -206.760449 where: bonds (distance) C4'-P energy: -43.419 bonds (distance) P-C4' energy: -45.166 flat angles C4'-P-C4' energy: -40.172 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -47.076 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: 10, replica: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -747.818426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.818426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.018426 (E_RNA) where: Base-Base interactions energy: -414.180 where: short stacking energy: -159.315 Base-Backbone interact. energy: -3.590 local terms energy: -202.249246 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -38.156 flat angles C4'-P-C4' energy: -41.992 flat angles P-C4'-P energy: -32.101 tors. eta vs tors. theta energy: -44.664 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: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -785.340088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.340088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.940088 (E_RNA) where: Base-Base interactions energy: -443.458 where: short stacking energy: -167.775 Base-Backbone interact. energy: -3.129 local terms energy: -207.352706 where: bonds (distance) C4'-P energy: -47.119 bonds (distance) P-C4' energy: -44.930 flat angles C4'-P-C4' energy: -38.523 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -45.572 Dist. restrs. and SS energy: -131.400 (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: 288 Temperature: 0.950000 Total energy: -780.746079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.746079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.346079 (E_RNA) where: Base-Base interactions energy: -435.842 where: short stacking energy: -172.132 Base-Backbone interact. energy: -2.977 local terms energy: -210.527483 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -42.648 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: -131.400 (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: 288 Temperature: 1.000000 Total energy: -773.017708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.017708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.617708 (E_RNA) where: Base-Base interactions energy: -430.880 where: short stacking energy: -167.266 Base-Backbone interact. energy: -2.959 local terms energy: -207.778891 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -44.093 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -45.650 Dist. restrs. and SS energy: -131.400 (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: 288 Temperature: 1.050000 Total energy: -778.658324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.658324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.058324 (E_RNA) where: Base-Base interactions energy: -434.103 where: short stacking energy: -165.601 Base-Backbone interact. energy: -2.954 local terms energy: -212.001819 where: bonds (distance) C4'-P energy: -42.081 bonds (distance) P-C4' energy: -43.185 flat angles C4'-P-C4' energy: -42.399 flat angles P-C4'-P energy: -35.056 tors. eta vs tors. theta energy: -49.280 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: 5, replica: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -759.822792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.822792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.422792 (E_RNA) where: Base-Base interactions energy: -409.115 where: short stacking energy: -156.074 Base-Backbone interact. energy: -2.946 local terms energy: -216.361744 where: bonds (distance) C4'-P energy: -48.080 bonds (distance) P-C4' energy: -44.915 flat angles C4'-P-C4' energy: -42.843 flat angles P-C4'-P energy: -35.858 tors. eta vs tors. theta energy: -44.666 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: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -759.177918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.177918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.977918 (E_RNA) where: Base-Base interactions energy: -415.392 where: short stacking energy: -159.066 Base-Backbone interact. energy: -3.437 local terms energy: -207.148316 where: bonds (distance) C4'-P energy: -42.607 bonds (distance) P-C4' energy: -43.387 flat angles C4'-P-C4' energy: -45.227 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -43.438 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: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -773.968780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.968780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.768780 (E_RNA) where: Base-Base interactions energy: -423.830 where: short stacking energy: -161.960 Base-Backbone interact. energy: -2.824 local terms energy: -214.114434 where: bonds (distance) C4'-P energy: -43.839 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -44.881 flat angles P-C4'-P energy: -34.895 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: 8, replica: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -758.971833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.971833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.371833 (E_RNA) where: Base-Base interactions energy: -419.190 where: short stacking energy: -165.101 Base-Backbone interact. energy: -2.408 local terms energy: -207.773722 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -41.533 flat angles P-C4'-P energy: -30.452 tors. eta vs tors. theta energy: -44.934 Dist. restrs. and SS energy: -129.600 (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: 288 Temperature: 1.300000 Total energy: -757.235825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.235825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.435825 (E_RNA) where: Base-Base interactions energy: -423.925 where: short stacking energy: -159.268 Base-Backbone interact. energy: -2.470 local terms energy: -203.040840 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -39.815 flat angles C4'-P-C4' energy: -39.718 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -43.886 Dist. restrs. and SS energy: -127.800 (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: 288 Temperature: 1.350000 Total energy: -743.107478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.107478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.907478 (E_RNA) where: Base-Base interactions energy: -400.417 where: short stacking energy: -147.635 Base-Backbone interact. energy: -3.069 local terms energy: -206.421540 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -42.659 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -40.954 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: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -787.295629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.295629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.095629 (E_RNA) where: Base-Base interactions energy: -441.062 where: short stacking energy: -161.001 Base-Backbone interact. energy: -3.176 local terms energy: -209.857820 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -45.537 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -46.236 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: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -781.677852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.677852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.277852 (E_RNA) where: Base-Base interactions energy: -428.348 where: short stacking energy: -167.974 Base-Backbone interact. energy: -2.946 local terms energy: -218.983220 where: bonds (distance) C4'-P energy: -47.524 bonds (distance) P-C4' energy: -44.672 flat angles C4'-P-C4' energy: -44.853 flat angles P-C4'-P energy: -35.908 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: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -779.216996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.216996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.016996 (E_RNA) where: Base-Base interactions energy: -434.351 where: short stacking energy: -163.639 Base-Backbone interact. energy: -3.117 local terms energy: -208.548554 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -44.704 flat angles C4'-P-C4' energy: -42.054 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -47.820 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: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -768.384188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.384188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.184188 (E_RNA) where: Base-Base interactions energy: -423.985 where: short stacking energy: -158.351 Base-Backbone interact. energy: -3.532 local terms energy: -207.667239 where: bonds (distance) C4'-P energy: -40.302 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -40.755 flat angles P-C4'-P energy: -35.544 tors. eta vs tors. theta energy: -45.164 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: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -777.141083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.141083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.741083 (E_RNA) where: Base-Base interactions energy: -436.020 where: short stacking energy: -174.865 Base-Backbone interact. energy: -1.942 local terms energy: -207.778667 where: bonds (distance) C4'-P energy: -46.487 bonds (distance) P-C4' energy: -38.364 flat angles C4'-P-C4' energy: -41.314 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: -131.400 (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: 289 Temperature: 1.150000 Total energy: -771.088189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.088189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.688189 (E_RNA) where: Base-Base interactions energy: -422.421 where: short stacking energy: -164.060 Base-Backbone interact. energy: -3.751 local terms energy: -213.516832 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -43.017 flat angles C4'-P-C4' energy: -41.138 flat angles P-C4'-P energy: -35.582 tors. eta vs tors. theta energy: -46.630 Dist. restrs. and SS energy: -131.400 (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: 289 Temperature: 1.200000 Total energy: -765.319707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.319707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.719707 (E_RNA) where: Base-Base interactions energy: -420.748 where: short stacking energy: -163.664 Base-Backbone interact. energy: -3.003 local terms energy: -211.968396 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -45.177 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -47.079 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -761.153403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.153403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.153403 (E_RNA) where: Base-Base interactions energy: -419.338 where: short stacking energy: -158.932 Base-Backbone interact. energy: -1.739 local terms energy: -214.075506 where: bonds (distance) C4'-P energy: -46.768 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -43.783 flat angles P-C4'-P energy: -35.074 tors. eta vs tors. theta energy: -46.064 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -746.771414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.771414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.571414 (E_RNA) where: Base-Base interactions energy: -405.206 where: short stacking energy: -150.674 Base-Backbone interact. energy: -3.010 local terms energy: -205.356182 where: bonds (distance) C4'-P energy: -47.715 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -42.323 flat angles P-C4'-P energy: -30.656 tors. eta vs tors. theta energy: -43.188 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: 10, replica: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -745.215531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.215531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.015531 (E_RNA) where: Base-Base interactions energy: -400.632 where: short stacking energy: -158.152 Base-Backbone interact. energy: -2.884 local terms energy: -208.499602 where: bonds (distance) C4'-P energy: -46.830 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -44.251 flat angles P-C4'-P energy: -32.891 tors. eta vs tors. theta energy: -42.529 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: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -784.657501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.657501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.457501 (E_RNA) where: Base-Base interactions energy: -433.437 where: short stacking energy: -173.162 Base-Backbone interact. energy: -2.979 local terms energy: -215.042010 where: bonds (distance) C4'-P energy: -44.572 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -43.022 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -49.947 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: 2, replica: 10 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -781.875815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.875815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.475815 (E_RNA) where: Base-Base interactions energy: -435.727 where: short stacking energy: -171.204 Base-Backbone interact. energy: -2.833 local terms energy: -211.915353 where: bonds (distance) C4'-P energy: -45.016 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -40.686 flat angles P-C4'-P energy: -33.211 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: -131.400 (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: 290 Temperature: 1.000000 Total energy: -780.646977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.646977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.246977 (E_RNA) where: Base-Base interactions energy: -433.704 where: short stacking energy: -165.516 Base-Backbone interact. energy: -3.072 local terms energy: -212.471354 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -40.231 flat angles C4'-P-C4' energy: -42.664 flat angles P-C4'-P energy: -36.359 tors. eta vs tors. theta energy: -48.520 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: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -776.143829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.143829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.943829 (E_RNA) where: Base-Base interactions energy: -424.799 where: short stacking energy: -165.619 Base-Backbone interact. energy: -2.990 local terms energy: -215.154282 where: bonds (distance) C4'-P energy: -46.755 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -45.355 flat angles P-C4'-P energy: -34.193 tors. eta vs tors. theta energy: -46.623 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: 5, replica: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -771.494157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.494157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.094157 (E_RNA) where: Base-Base interactions energy: -423.894 where: short stacking energy: -163.068 Base-Backbone interact. energy: -3.560 local terms energy: -212.640415 where: bonds (distance) C4'-P energy: -43.961 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -44.656 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -47.116 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: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -773.177571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.177571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.577571 (E_RNA) where: Base-Base interactions energy: -431.409 where: short stacking energy: -165.220 Base-Backbone interact. energy: -2.976 local terms energy: -209.192559 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -42.743 flat angles C4'-P-C4' energy: -44.612 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: -129.600 (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: 290 Temperature: 1.200000 Total energy: -769.094420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.094420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.894420 (E_RNA) where: Base-Base interactions energy: -419.233 where: short stacking energy: -159.488 Base-Backbone interact. energy: -2.529 local terms energy: -214.132922 where: bonds (distance) C4'-P energy: -46.316 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -43.308 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -46.074 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: 8, replica: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -748.444952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.444952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.844952 (E_RNA) where: Base-Base interactions energy: -412.241 where: short stacking energy: -160.369 Base-Backbone interact. energy: -3.409 local terms energy: -203.195172 where: bonds (distance) C4'-P energy: -46.830 bonds (distance) P-C4' energy: -36.291 flat angles C4'-P-C4' energy: -43.692 flat angles P-C4'-P energy: -31.204 tors. eta vs tors. theta energy: -45.179 Dist. restrs. and SS energy: -129.600 (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: 290 Temperature: 1.300000 Total energy: -752.602298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.602298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.202298 (E_RNA) where: Base-Base interactions energy: -409.184 where: short stacking energy: -159.166 Base-Backbone interact. energy: -1.587 local terms energy: -210.430586 where: bonds (distance) C4'-P energy: -47.124 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -43.692 flat angles P-C4'-P energy: -30.470 tors. eta vs tors. theta energy: -46.294 Dist. restrs. and SS energy: -131.400 (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: 290 Temperature: 1.350000 Total energy: -748.785857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.785857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.585857 (E_RNA) where: Base-Base interactions energy: -410.796 where: short stacking energy: -156.849 Base-Backbone interact. energy: -2.999 local terms energy: -201.790770 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -35.339 flat angles C4'-P-C4' energy: -43.991 flat angles P-C4'-P energy: -32.990 tors. eta vs tors. theta energy: -45.307 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: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -782.501317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.501317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.101317 (E_RNA) where: Base-Base interactions energy: -434.573 where: short stacking energy: -174.060 Base-Backbone interact. energy: -2.983 local terms energy: -213.545577 where: bonds (distance) C4'-P energy: -46.167 bonds (distance) P-C4' energy: -42.599 flat angles C4'-P-C4' energy: -46.176 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: -131.400 (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: 291 Temperature: 0.950000 Total energy: -787.077125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.077125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.677125 (E_RNA) where: Base-Base interactions energy: -438.723 where: short stacking energy: -171.244 Base-Backbone interact. energy: -3.279 local terms energy: -213.675779 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -43.083 flat angles P-C4'-P energy: -33.751 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: -131.400 (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: 291 Temperature: 1.000000 Total energy: -778.173697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.173697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.773697 (E_RNA) where: Base-Base interactions energy: -427.365 where: short stacking energy: -163.402 Base-Backbone interact. energy: -1.012 local terms energy: -218.396687 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -45.470 flat angles C4'-P-C4' energy: -43.465 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: -131.400 (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: 291 Temperature: 1.050000 Total energy: -773.559396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.559396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.759396 (E_RNA) where: Base-Base interactions energy: -434.715 where: short stacking energy: -169.091 Base-Backbone interact. energy: -3.002 local terms energy: -208.041979 where: bonds (distance) C4'-P energy: -46.449 bonds (distance) P-C4' energy: -43.422 flat angles C4'-P-C4' energy: -41.594 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -45.849 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: 5, replica: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -769.852707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.852707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.652707 (E_RNA) where: Base-Base interactions energy: -427.139 where: short stacking energy: -159.031 Base-Backbone interact. energy: -3.386 local terms energy: -206.127899 where: bonds (distance) C4'-P energy: -45.764 bonds (distance) P-C4' energy: -44.704 flat angles C4'-P-C4' energy: -37.677 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -45.760 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: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -759.797346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.797346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.397346 (E_RNA) where: Base-Base interactions energy: -421.166 where: short stacking energy: -161.214 Base-Backbone interact. energy: -3.239 local terms energy: -203.992354 where: bonds (distance) C4'-P energy: -43.568 bonds (distance) P-C4' energy: -41.266 flat angles C4'-P-C4' energy: -44.482 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: -131.400 (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: 291 Temperature: 1.200000 Total energy: -754.457421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.457421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.657421 (E_RNA) where: Base-Base interactions energy: -416.741 where: short stacking energy: -156.509 Base-Backbone interact. energy: -3.120 local terms energy: -206.796195 where: bonds (distance) C4'-P energy: -46.680 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -44.021 flat angles P-C4'-P energy: -32.813 tors. eta vs tors. theta energy: -42.672 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: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -757.313576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.313576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.913576 (E_RNA) where: Base-Base interactions energy: -412.542 where: short stacking energy: -156.332 Base-Backbone interact. energy: -2.948 local terms energy: -210.422941 where: bonds (distance) C4'-P energy: -46.151 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -43.149 flat angles P-C4'-P energy: -33.095 tors. eta vs tors. theta energy: -42.882 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: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -753.045933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.045933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.845933 (E_RNA) where: Base-Base interactions energy: -402.908 where: short stacking energy: -158.133 Base-Backbone interact. energy: -3.775 local terms energy: -213.163065 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -44.146 flat angles P-C4'-P energy: -34.843 tors. eta vs tors. theta energy: -44.884 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: 10, replica: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -758.816879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.816879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.416879 (E_RNA) where: Base-Base interactions energy: -416.117 where: short stacking energy: -162.052 Base-Backbone interact. energy: -3.237 local terms energy: -208.063720 where: bonds (distance) C4'-P energy: -44.408 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -34.209 tors. eta vs tors. theta energy: -45.314 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: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -782.687610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.687610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.287610 (E_RNA) where: Base-Base interactions energy: -436.129 where: short stacking energy: -164.034 Base-Backbone interact. energy: -1.835 local terms energy: -213.323613 where: bonds (distance) C4'-P energy: -44.901 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -44.050 flat angles P-C4'-P energy: -35.180 tors. eta vs tors. theta energy: -46.526 Dist. restrs. and SS energy: -131.400 (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: 292 Temperature: 0.950000 Total energy: -775.189284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.189284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.789284 (E_RNA) where: Base-Base interactions energy: -423.428 where: short stacking energy: -164.815 Base-Backbone interact. energy: -2.948 local terms energy: -217.413132 where: bonds (distance) C4'-P energy: -47.679 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -41.289 flat angles P-C4'-P energy: -33.884 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: -131.400 (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: 292 Temperature: 1.000000 Total energy: -781.826484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.826484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.426484 (E_RNA) where: Base-Base interactions energy: -431.071 where: short stacking energy: -168.907 Base-Backbone interact. energy: -2.488 local terms energy: -216.868377 where: bonds (distance) C4'-P energy: -47.041 bonds (distance) P-C4' energy: -42.262 flat angles C4'-P-C4' energy: -44.342 flat angles P-C4'-P energy: -35.662 tors. eta vs tors. theta energy: -47.561 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: 4, replica: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -771.858906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.858906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.058906 (E_RNA) where: Base-Base interactions energy: -424.081 where: short stacking energy: -160.203 Base-Backbone interact. energy: -2.994 local terms energy: -216.983869 where: bonds (distance) C4'-P energy: -46.382 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -43.106 flat angles P-C4'-P energy: -34.976 tors. eta vs tors. theta energy: -48.012 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: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -775.098524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.098524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.698524 (E_RNA) where: Base-Base interactions energy: -428.087 where: short stacking energy: -164.708 Base-Backbone interact. energy: -2.960 local terms energy: -212.650965 where: bonds (distance) C4'-P energy: -44.850 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -43.207 flat angles P-C4'-P energy: -35.431 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: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -765.456671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.456671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.856671 (E_RNA) where: Base-Base interactions energy: -423.956 where: short stacking energy: -160.832 Base-Backbone interact. energy: -3.016 local terms energy: -208.884679 where: bonds (distance) C4'-P energy: -43.035 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -46.695 flat angles P-C4'-P energy: -30.428 tors. eta vs tors. theta energy: -44.995 Dist. restrs. and SS energy: -129.600 (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: 292 Temperature: 1.200000 Total energy: -760.677545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.677545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.477545 (E_RNA) where: Base-Base interactions energy: -416.929 where: short stacking energy: -160.137 Base-Backbone interact. energy: -2.919 local terms energy: -207.629536 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -42.828 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -46.395 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: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -761.089235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.089235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.289235 (E_RNA) where: Base-Base interactions energy: -421.140 where: short stacking energy: -163.202 Base-Backbone interact. energy: -3.015 local terms energy: -209.133539 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -41.498 flat angles P-C4'-P energy: -34.841 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: -127.800 (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: -751.855310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.855310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.055310 (E_RNA) where: Base-Base interactions energy: -418.588 where: short stacking energy: -152.835 Base-Backbone interact. energy: -2.362 local terms energy: -203.105203 where: bonds (distance) C4'-P energy: -44.566 bonds (distance) P-C4' energy: -44.998 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -32.323 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: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -747.151213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.151213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.751213 (E_RNA) where: Base-Base interactions energy: -402.811 where: short stacking energy: -163.845 Base-Backbone interact. energy: -2.938 local terms energy: -210.001459 where: bonds (distance) C4'-P energy: -42.392 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -45.253 flat angles P-C4'-P energy: -33.770 tors. eta vs tors. theta energy: -45.597 Dist. restrs. and SS energy: -131.400 (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: 293 Temperature: 0.900000 Total energy: -786.230093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.230093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.030093 (E_RNA) where: Base-Base interactions energy: -438.043 where: short stacking energy: -167.172 Base-Backbone interact. energy: -3.134 local terms energy: -211.853341 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -42.802 flat angles C4'-P-C4' energy: -43.924 flat angles P-C4'-P energy: -35.361 tors. eta vs tors. theta energy: -46.224 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -782.039555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.039555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.639555 (E_RNA) where: Base-Base interactions energy: -437.134 where: short stacking energy: -170.225 Base-Backbone interact. energy: -2.238 local terms energy: -211.266840 where: bonds (distance) C4'-P energy: -46.342 bonds (distance) P-C4' energy: -43.862 flat angles C4'-P-C4' energy: -43.517 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: -131.400 (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: 293 Temperature: 1.000000 Total energy: -773.896288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.896288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.696288 (E_RNA) where: Base-Base interactions energy: -436.338 where: short stacking energy: -166.637 Base-Backbone interact. energy: -2.997 local terms energy: -201.360784 where: bonds (distance) C4'-P energy: -40.674 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -39.373 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -46.312 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: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -773.842716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.842716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.442716 (E_RNA) where: Base-Base interactions energy: -426.762 where: short stacking energy: -163.932 Base-Backbone interact. energy: -3.018 local terms energy: -212.662524 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -43.279 flat angles C4'-P-C4' energy: -43.693 flat angles P-C4'-P energy: -32.877 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: 5, replica: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -765.903886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.903886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.503886 (E_RNA) where: Base-Base interactions energy: -424.539 where: short stacking energy: -159.727 Base-Backbone interact. energy: -3.082 local terms energy: -206.883304 where: bonds (distance) C4'-P energy: -43.899 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -39.734 flat angles P-C4'-P energy: -33.433 tors. eta vs tors. theta energy: -46.702 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: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -766.651572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.651572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.051572 (E_RNA) where: Base-Base interactions energy: -424.006 where: short stacking energy: -160.620 Base-Backbone interact. energy: -3.391 local terms energy: -209.655147 where: bonds (distance) C4'-P energy: -46.367 bonds (distance) P-C4' energy: -38.047 flat angles C4'-P-C4' energy: -45.266 flat angles P-C4'-P energy: -32.396 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: -129.600 (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: 293 Temperature: 1.200000 Total energy: -754.636335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.636335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.036335 (E_RNA) where: Base-Base interactions energy: -413.932 where: short stacking energy: -160.006 Base-Backbone interact. energy: -3.228 local terms energy: -207.876348 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -37.646 flat angles C4'-P-C4' energy: -45.196 flat angles P-C4'-P energy: -35.006 tors. eta vs tors. theta energy: -45.692 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: 8, replica: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -750.809741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.809741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.409741 (E_RNA) where: Base-Base interactions energy: -411.820 where: short stacking energy: -150.824 Base-Backbone interact. energy: -3.372 local terms energy: -204.217473 where: bonds (distance) C4'-P energy: -45.748 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -38.234 flat angles P-C4'-P energy: -34.928 tors. eta vs tors. theta energy: -41.839 Dist. restrs. and SS energy: -131.400 (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: 293 Temperature: 1.300000 Total energy: -758.772294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.772294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.372294 (E_RNA) where: Base-Base interactions energy: -417.839 where: short stacking energy: -155.804 Base-Backbone interact. energy: -3.485 local terms energy: -206.047853 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -45.069 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -42.830 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: 10, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -757.078701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.078701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.678701 (E_RNA) where: Base-Base interactions energy: -415.082 where: short stacking energy: -153.595 Base-Backbone interact. energy: -3.588 local terms energy: -207.008691 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -40.307 flat angles P-C4'-P energy: -35.225 tors. eta vs tors. theta energy: -42.939 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: 1, replica: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -783.833025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.833025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.633025 (E_RNA) where: Base-Base interactions energy: -433.252 where: short stacking energy: -169.101 Base-Backbone interact. energy: -2.975 local terms energy: -214.405788 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -41.889 flat angles C4'-P-C4' energy: -44.365 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -49.760 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: 2, replica: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -783.714888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.714888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.314888 (E_RNA) where: Base-Base interactions energy: -436.519 where: short stacking energy: -172.601 Base-Backbone interact. energy: -3.894 local terms energy: -211.902287 where: bonds (distance) C4'-P energy: -45.302 bonds (distance) P-C4' energy: -43.324 flat angles C4'-P-C4' energy: -38.612 flat angles P-C4'-P energy: -36.392 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: -131.400 (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: 294 Temperature: 1.000000 Total energy: -785.175935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.175935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.775935 (E_RNA) where: Base-Base interactions energy: -431.797 where: short stacking energy: -165.234 Base-Backbone interact. energy: -2.441 local terms energy: -219.537992 where: bonds (distance) C4'-P energy: -47.795 bonds (distance) P-C4' energy: -44.526 flat angles C4'-P-C4' energy: -45.648 flat angles P-C4'-P energy: -34.497 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: -131.400 (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: 294 Temperature: 1.050000 Total energy: -778.321197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.321197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.921197 (E_RNA) where: Base-Base interactions energy: -433.106 where: short stacking energy: -164.812 Base-Backbone interact. energy: -2.056 local terms energy: -211.759642 where: bonds (distance) C4'-P energy: -44.984 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -39.362 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -50.446 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: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -776.438684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.438684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.838684 (E_RNA) where: Base-Base interactions energy: -432.050 where: short stacking energy: -169.253 Base-Backbone interact. energy: -1.301 local terms energy: -213.487986 where: bonds (distance) C4'-P energy: -45.444 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -42.185 flat angles P-C4'-P energy: -34.846 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: -129.600 (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: 294 Temperature: 1.150000 Total energy: -760.969294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.969294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.769294 (E_RNA) where: Base-Base interactions energy: -418.979 where: short stacking energy: -162.337 Base-Backbone interact. energy: -2.998 local terms energy: -205.791987 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -43.692 flat angles P-C4'-P energy: -31.467 tors. eta vs tors. theta energy: -46.035 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: 7, replica: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -751.261146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.261146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.861146 (E_RNA) where: Base-Base interactions energy: -407.567 where: short stacking energy: -159.625 Base-Backbone interact. energy: -3.267 local terms energy: -209.027305 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -31.836 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: -131.400 (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: 294 Temperature: 1.250000 Total energy: -753.823462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.823462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.623462 (E_RNA) where: Base-Base interactions energy: -409.756 where: short stacking energy: -160.155 Base-Backbone interact. energy: -3.019 local terms energy: -207.849315 where: bonds (distance) C4'-P energy: -42.623 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -44.077 flat angles P-C4'-P energy: -31.539 tors. eta vs tors. theta energy: -45.313 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: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -761.014807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.014807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.614807 (E_RNA) where: Base-Base interactions energy: -412.693 where: short stacking energy: -159.498 Base-Backbone interact. energy: -3.396 local terms energy: -213.526698 where: bonds (distance) C4'-P energy: -48.018 bonds (distance) P-C4' energy: -39.437 flat angles C4'-P-C4' energy: -44.103 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: -131.400 (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: 294 Temperature: 1.350000 Total energy: -760.090293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.090293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.490293 (E_RNA) where: Base-Base interactions energy: -415.620 where: short stacking energy: -164.268 Base-Backbone interact. energy: -2.969 local terms energy: -211.901115 where: bonds (distance) C4'-P energy: -46.837 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -40.398 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -47.781 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: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -783.704956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.704956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.504956 (E_RNA) where: Base-Base interactions energy: -430.376 where: short stacking energy: -168.312 Base-Backbone interact. energy: -3.087 local terms energy: -217.042155 where: bonds (distance) C4'-P energy: -47.305 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -42.957 flat angles P-C4'-P energy: -33.618 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -785.364159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.364159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.964159 (E_RNA) where: Base-Base interactions energy: -436.897 where: short stacking energy: -168.990 Base-Backbone interact. energy: -2.771 local terms energy: -214.296594 where: bonds (distance) C4'-P energy: -46.034 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -41.297 flat angles P-C4'-P energy: -35.567 tors. eta vs tors. theta energy: -48.462 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: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -783.681389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.681389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.281389 (E_RNA) where: Base-Base interactions energy: -433.323 where: short stacking energy: -168.506 Base-Backbone interact. energy: -2.957 local terms energy: -216.001012 where: bonds (distance) C4'-P energy: -46.587 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -31.493 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: -131.400 (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: 295 Temperature: 1.050000 Total energy: -780.024123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.024123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.624123 (E_RNA) where: Base-Base interactions energy: -433.593 where: short stacking energy: -166.663 Base-Backbone interact. energy: -0.466 local terms energy: -214.565245 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -43.402 flat angles C4'-P-C4' energy: -42.059 flat angles P-C4'-P energy: -34.742 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: -131.400 (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: 295 Temperature: 1.100000 Total energy: -765.338033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.338033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.938033 (E_RNA) where: Base-Base interactions energy: -418.258 where: short stacking energy: -155.715 Base-Backbone interact. energy: -3.038 local terms energy: -212.642553 where: bonds (distance) C4'-P energy: -48.216 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -40.380 flat angles P-C4'-P energy: -33.454 tors. eta vs tors. theta energy: -46.504 Dist. restrs. and SS energy: -131.400 (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: 295 Temperature: 1.150000 Total energy: -754.702758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.702758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.102758 (E_RNA) where: Base-Base interactions energy: -418.234 where: short stacking energy: -151.395 Base-Backbone interact. energy: -2.928 local terms energy: -203.940544 where: bonds (distance) C4'-P energy: -42.698 bonds (distance) P-C4' energy: -41.333 flat angles C4'-P-C4' energy: -43.977 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -43.059 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: 7, replica: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -763.812250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.812250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.412250 (E_RNA) where: Base-Base interactions energy: -425.711 where: short stacking energy: -158.003 Base-Backbone interact. energy: -3.255 local terms energy: -203.447191 where: bonds (distance) C4'-P energy: -43.609 bonds (distance) P-C4' energy: -40.034 flat angles C4'-P-C4' energy: -42.729 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -44.523 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: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -753.967312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.967312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.167312 (E_RNA) where: Base-Base interactions energy: -415.905 where: short stacking energy: -166.961 Base-Backbone interact. energy: -4.644 local terms energy: -205.617982 where: bonds (distance) C4'-P energy: -45.915 bonds (distance) P-C4' energy: -40.708 flat angles C4'-P-C4' energy: -39.442 flat angles P-C4'-P energy: -33.176 tors. eta vs tors. theta energy: -46.377 Dist. restrs. and SS energy: -127.800 (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: 295 Temperature: 1.300000 Total energy: -744.896951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.896951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.296951 (E_RNA) where: Base-Base interactions energy: -404.217 where: short stacking energy: -150.791 Base-Backbone interact. energy: -3.081 local terms energy: -207.999041 where: bonds (distance) C4'-P energy: -44.001 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -46.126 flat angles P-C4'-P energy: -32.039 tors. eta vs tors. theta energy: -44.472 Dist. restrs. and SS energy: -129.600 (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: 295 Temperature: 1.350000 Total energy: -740.164356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.164356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.364356 (E_RNA) where: Base-Base interactions energy: -404.529 where: short stacking energy: -153.991 Base-Backbone interact. energy: -3.413 local terms energy: -204.422078 where: bonds (distance) C4'-P energy: -41.699 bonds (distance) P-C4' energy: -41.932 flat angles C4'-P-C4' energy: -42.214 flat angles P-C4'-P energy: -35.139 tors. eta vs tors. theta energy: -43.438 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: 1, replica: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -790.311820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.311820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.711820 (E_RNA) where: Base-Base interactions energy: -439.160 where: short stacking energy: -171.840 Base-Backbone interact. energy: -3.008 local terms energy: -218.544207 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -43.806 flat angles P-C4'-P energy: -32.906 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: -129.600 (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: 296 Temperature: 0.950000 Total energy: -786.602591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.602591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.402591 (E_RNA) where: Base-Base interactions energy: -435.000 where: short stacking energy: -169.401 Base-Backbone interact. energy: -3.633 local terms energy: -214.769455 where: bonds (distance) C4'-P energy: -46.276 bonds (distance) P-C4' energy: -43.922 flat angles C4'-P-C4' energy: -42.770 flat angles P-C4'-P energy: -32.864 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: -133.200 (S_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: -783.394663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.394663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.994663 (E_RNA) where: Base-Base interactions energy: -434.974 where: short stacking energy: -167.557 Base-Backbone interact. energy: -2.989 local terms energy: -214.031804 where: bonds (distance) C4'-P energy: -46.698 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -43.501 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: -47.482 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: 4, replica: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -776.981713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.981713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.581713 (E_RNA) where: Base-Base interactions energy: -432.521 where: short stacking energy: -164.513 Base-Backbone interact. energy: -4.062 local terms energy: -208.998812 where: bonds (distance) C4'-P energy: -43.267 bonds (distance) P-C4' energy: -43.413 flat angles C4'-P-C4' energy: -41.567 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -46.349 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: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -772.616317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.616317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.416317 (E_RNA) where: Base-Base interactions energy: -423.274 where: short stacking energy: -164.657 Base-Backbone interact. energy: -2.956 local terms energy: -213.186341 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -41.266 flat angles P-C4'-P energy: -34.383 tors. eta vs tors. theta energy: -47.935 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: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -761.876258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.876258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.476258 (E_RNA) where: Base-Base interactions energy: -418.104 where: short stacking energy: -162.581 Base-Backbone interact. energy: -3.184 local terms energy: -209.188460 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -44.175 flat angles P-C4'-P energy: -32.992 tors. eta vs tors. theta energy: -44.677 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: 7, replica: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -779.947192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.947192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.547192 (E_RNA) where: Base-Base interactions energy: -434.396 where: short stacking energy: -165.739 Base-Backbone interact. energy: -2.964 local terms energy: -211.186555 where: bonds (distance) C4'-P energy: -43.581 bonds (distance) P-C4' energy: -44.194 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -31.261 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: -131.400 (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: 296 Temperature: 1.250000 Total energy: -761.140499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.140499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.740499 (E_RNA) where: Base-Base interactions energy: -413.189 where: short stacking energy: -159.556 Base-Backbone interact. energy: -2.961 local terms energy: -213.590374 where: bonds (distance) C4'-P energy: -45.969 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -43.815 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -44.037 Dist. restrs. and SS energy: -131.400 (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: 296 Temperature: 1.300000 Total energy: -744.241565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.241565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.441565 (E_RNA) where: Base-Base interactions energy: -407.907 where: short stacking energy: -156.399 Base-Backbone interact. energy: -3.043 local terms energy: -205.491172 where: bonds (distance) C4'-P energy: -46.221 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -42.051 flat angles P-C4'-P energy: -30.955 tors. eta vs tors. theta energy: -42.035 Dist. restrs. and SS energy: -127.800 (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: 296 Temperature: 1.350000 Total energy: -738.055575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.055575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.655575 (E_RNA) where: Base-Base interactions energy: -404.867 where: short stacking energy: -153.493 Base-Backbone interact. energy: -2.987 local terms energy: -198.801934 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -35.914 flat angles C4'-P-C4' energy: -41.926 flat angles P-C4'-P energy: -33.519 tors. eta vs tors. theta energy: -42.672 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: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -788.084915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.084915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.484915 (E_RNA) where: Base-Base interactions energy: -439.012 where: short stacking energy: -174.597 Base-Backbone interact. energy: -3.001 local terms energy: -216.472354 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -32.860 tors. eta vs tors. theta energy: -49.875 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: 2, replica: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -786.617060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.617060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.417060 (E_RNA) where: Base-Base interactions energy: -434.996 where: short stacking energy: -167.514 Base-Backbone interact. energy: -3.127 local terms energy: -215.293670 where: bonds (distance) C4'-P energy: -44.834 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -45.135 flat angles P-C4'-P energy: -33.942 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: 3, replica: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -779.954588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.954588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.554588 (E_RNA) where: Base-Base interactions energy: -433.068 where: short stacking energy: -169.894 Base-Backbone interact. energy: -3.151 local terms energy: -212.335377 where: bonds (distance) C4'-P energy: -42.658 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -43.850 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -49.791 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: 4, replica: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -770.912058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.912058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.912058 (E_RNA) where: Base-Base interactions energy: -425.592 where: short stacking energy: -165.452 Base-Backbone interact. energy: -2.972 local terms energy: -216.347912 where: bonds (distance) C4'-P energy: -46.295 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -44.046 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -47.985 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: 5, replica: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -771.556429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.556429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.156429 (E_RNA) where: Base-Base interactions energy: -424.685 where: short stacking energy: -165.693 Base-Backbone interact. energy: -3.034 local terms energy: -212.437759 where: bonds (distance) C4'-P energy: -45.953 bonds (distance) P-C4' energy: -42.798 flat angles C4'-P-C4' energy: -43.301 flat angles P-C4'-P energy: -32.767 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: -131.400 (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: 297 Temperature: 1.150000 Total energy: -769.591534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.591534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.391534 (E_RNA) where: Base-Base interactions energy: -425.204 where: short stacking energy: -156.248 Base-Backbone interact. energy: -3.243 local terms energy: -207.944280 where: bonds (distance) C4'-P energy: -48.436 bonds (distance) P-C4' energy: -39.221 flat angles C4'-P-C4' energy: -42.003 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: -46.583 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: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -760.026502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.026502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.426502 (E_RNA) where: Base-Base interactions energy: -425.141 where: short stacking energy: -165.676 Base-Backbone interact. energy: -2.995 local terms energy: -202.290010 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -30.155 tors. eta vs tors. theta energy: -45.101 Dist. restrs. and SS energy: -129.600 (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: 297 Temperature: 1.250000 Total energy: -757.199558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.199558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.799558 (E_RNA) where: Base-Base interactions energy: -414.052 where: short stacking energy: -164.772 Base-Backbone interact. energy: -3.495 local terms energy: -208.252864 where: bonds (distance) C4'-P energy: -43.795 bonds (distance) P-C4' energy: -40.278 flat angles C4'-P-C4' energy: -44.061 flat angles P-C4'-P energy: -34.417 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: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -751.857216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.857216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.657216 (E_RNA) where: Base-Base interactions energy: -411.508 where: short stacking energy: -158.693 Base-Backbone interact. energy: -2.040 local terms energy: -205.108489 where: bonds (distance) C4'-P energy: -40.570 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -39.217 flat angles P-C4'-P energy: -35.521 tors. eta vs tors. theta energy: -47.388 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: 10, replica: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -756.307266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.307266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.107266 (E_RNA) where: Base-Base interactions energy: -409.396 where: short stacking energy: -154.095 Base-Backbone interact. energy: -2.482 local terms energy: -211.229619 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -34.735 tors. eta vs tors. theta energy: -45.510 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: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -790.523400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.523400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.923400 (E_RNA) where: Base-Base interactions energy: -436.374 where: short stacking energy: -172.100 Base-Backbone interact. energy: -3.963 local terms energy: -220.586626 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -44.070 flat angles P-C4'-P energy: -34.428 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: -129.600 (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: 2 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -789.376531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.376531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.976531 (E_RNA) where: Base-Base interactions energy: -442.793 where: short stacking energy: -171.336 Base-Backbone interact. energy: -3.027 local terms energy: -212.156356 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -42.991 flat angles P-C4'-P energy: -31.951 tors. eta vs tors. theta energy: -50.954 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: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -776.637711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.637711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.837711 (E_RNA) where: Base-Base interactions energy: -437.702 where: short stacking energy: -167.472 Base-Backbone interact. energy: -3.326 local terms energy: -207.808932 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -42.886 flat angles C4'-P-C4' energy: -41.507 flat angles P-C4'-P energy: -35.803 tors. eta vs tors. theta energy: -46.778 Dist. restrs. and SS energy: -127.800 (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: 298 Temperature: 1.050000 Total energy: -781.681719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.681719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.281719 (E_RNA) where: Base-Base interactions energy: -436.936 where: short stacking energy: -170.621 Base-Backbone interact. energy: -3.231 local terms energy: -210.115380 where: bonds (distance) C4'-P energy: -45.302 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -42.982 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -48.366 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: 5, replica: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -759.969825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.969825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.569825 (E_RNA) where: Base-Base interactions energy: -416.111 where: short stacking energy: -151.462 Base-Backbone interact. energy: -3.054 local terms energy: -209.404908 where: bonds (distance) C4'-P energy: -43.439 bonds (distance) P-C4' energy: -41.686 flat angles C4'-P-C4' energy: -43.896 flat angles P-C4'-P energy: -33.089 tors. eta vs tors. theta energy: -47.296 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: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -761.263601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.263601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.063601 (E_RNA) where: Base-Base interactions energy: -418.988 where: short stacking energy: -158.673 Base-Backbone interact. energy: -2.240 local terms energy: -206.835605 where: bonds (distance) C4'-P energy: -43.589 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -43.946 flat angles P-C4'-P energy: -33.936 tors. eta vs tors. theta energy: -42.760 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: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -763.221349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.221349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.421349 (E_RNA) where: Base-Base interactions energy: -420.088 where: short stacking energy: -165.646 Base-Backbone interact. energy: -3.416 local terms energy: -211.917221 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -44.890 flat angles C4'-P-C4' energy: -43.436 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: -127.800 (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: 298 Temperature: 1.250000 Total energy: -752.995382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.995382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.995382 (E_RNA) where: Base-Base interactions energy: -419.623 where: short stacking energy: -157.326 Base-Backbone interact. energy: -3.064 local terms energy: -204.308492 where: bonds (distance) C4'-P energy: -42.900 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -41.925 flat angles P-C4'-P energy: -32.667 tors. eta vs tors. theta energy: -43.634 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -751.926135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.926135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.526135 (E_RNA) where: Base-Base interactions energy: -410.790 where: short stacking energy: -153.293 Base-Backbone interact. energy: -4.099 local terms energy: -205.637517 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -39.447 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -46.754 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: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -750.083533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.083533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.683533 (E_RNA) where: Base-Base interactions energy: -405.758 where: short stacking energy: -159.533 Base-Backbone interact. energy: -3.682 local terms energy: -209.242942 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -42.768 flat angles P-C4'-P energy: -35.173 tors. eta vs tors. theta energy: -46.386 Dist. restrs. and SS energy: -131.400 (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: 299 Temperature: 0.900000 Total energy: -785.881696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.881696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.481696 (E_RNA) where: Base-Base interactions energy: -436.736 where: short stacking energy: -174.679 Base-Backbone interact. energy: -2.995 local terms energy: -214.750253 where: bonds (distance) C4'-P energy: -44.043 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -43.419 flat angles P-C4'-P energy: -32.233 tors. eta vs tors. theta energy: -51.341 Dist. restrs. and SS energy: -131.400 (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: 299 Temperature: 0.950000 Total energy: -781.209158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.209158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.609158 (E_RNA) where: Base-Base interactions energy: -434.508 where: short stacking energy: -165.216 Base-Backbone interact. energy: -3.087 local terms energy: -214.013785 where: bonds (distance) C4'-P energy: -48.258 bonds (distance) P-C4' energy: -43.136 flat angles C4'-P-C4' energy: -42.187 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: -46.666 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: 3, replica: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -792.318897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.318897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.918897 (E_RNA) where: Base-Base interactions energy: -438.589 where: short stacking energy: -171.351 Base-Backbone interact. energy: -2.824 local terms energy: -219.505827 where: bonds (distance) C4'-P energy: -47.728 bonds (distance) P-C4' energy: -44.962 flat angles C4'-P-C4' energy: -43.471 flat angles P-C4'-P energy: -33.122 tors. eta vs tors. theta energy: -50.223 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: 4, replica: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -776.441383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.441383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.841383 (E_RNA) where: Base-Base interactions energy: -433.207 where: short stacking energy: -178.201 Base-Backbone interact. energy: -3.032 local terms energy: -210.602275 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -41.639 flat angles C4'-P-C4' energy: -41.903 flat angles P-C4'-P energy: -32.638 tors. eta vs tors. theta energy: -47.759 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: 5, replica: 9 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -767.372488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.372488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.972488 (E_RNA) where: Base-Base interactions energy: -425.553 where: short stacking energy: -169.335 Base-Backbone interact. energy: -3.358 local terms energy: -207.061214 where: bonds (distance) C4'-P energy: -47.317 bonds (distance) P-C4' energy: -43.906 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: -131.400 (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: 299 Temperature: 1.150000 Total energy: -766.390329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.390329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.790329 (E_RNA) where: Base-Base interactions energy: -425.750 where: short stacking energy: -167.546 Base-Backbone interact. energy: -2.993 local terms energy: -208.047523 where: bonds (distance) C4'-P energy: -46.047 bonds (distance) P-C4' energy: -38.928 flat angles C4'-P-C4' energy: -46.005 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: -129.600 (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: 299 Temperature: 1.200000 Total energy: -756.895381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.895381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.095381 (E_RNA) where: Base-Base interactions energy: -416.985 where: short stacking energy: -161.672 Base-Backbone interact. energy: -3.135 local terms energy: -208.974784 where: bonds (distance) C4'-P energy: -42.744 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -41.826 flat angles P-C4'-P energy: -36.075 tors. eta vs tors. theta energy: -44.546 Dist. restrs. and SS energy: -127.800 (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: 299 Temperature: 1.250000 Total energy: -758.893074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.893074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.493074 (E_RNA) where: Base-Base interactions energy: -417.357 where: short stacking energy: -164.547 Base-Backbone interact. energy: -3.141 local terms energy: -206.994733 where: bonds (distance) C4'-P energy: -46.491 bonds (distance) P-C4' energy: -40.729 flat angles C4'-P-C4' energy: -42.987 flat angles P-C4'-P energy: -28.517 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: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -745.441681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.441681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.841681 (E_RNA) where: Base-Base interactions energy: -406.622 where: short stacking energy: -154.994 Base-Backbone interact. energy: -3.107 local terms energy: -206.112196 where: bonds (distance) C4'-P energy: -44.843 bonds (distance) P-C4' energy: -35.769 flat angles C4'-P-C4' energy: -44.909 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: -129.600 (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: 299 Temperature: 1.350000 Total energy: -745.931927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.931927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.131927 (E_RNA) where: Base-Base interactions energy: -413.733 where: short stacking energy: -159.214 Base-Backbone interact. energy: -3.147 local terms energy: -201.251563 where: bonds (distance) C4'-P energy: -47.790 bonds (distance) P-C4' energy: -41.872 flat angles C4'-P-C4' energy: -38.561 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -44.486 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: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -782.408312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.408312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.408312 (E_RNA) where: Base-Base interactions energy: -439.169 where: short stacking energy: -166.252 Base-Backbone interact. energy: -3.135 local terms energy: -214.104118 where: bonds (distance) C4'-P energy: -47.554 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -44.125 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -43.643 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -786.538294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.538294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.138294 (E_RNA) where: Base-Base interactions energy: -437.962 where: short stacking energy: -169.393 Base-Backbone interact. energy: -3.172 local terms energy: -214.003648 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -42.036 flat angles C4'-P-C4' energy: -42.598 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -50.540 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: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -783.588469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.588469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.988469 (E_RNA) where: Base-Base interactions energy: -437.394 where: short stacking energy: -172.513 Base-Backbone interact. energy: -2.970 local terms energy: -213.624142 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -41.081 flat angles C4'-P-C4' energy: -46.204 flat angles P-C4'-P energy: -33.925 tors. eta vs tors. theta energy: -48.475 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: 4, replica: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -780.782872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.782872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.582872 (E_RNA) where: Base-Base interactions energy: -430.207 where: short stacking energy: -167.641 Base-Backbone interact. energy: -2.910 local terms energy: -214.466097 where: bonds (distance) C4'-P energy: -42.963 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -43.356 flat angles P-C4'-P energy: -35.844 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: -133.200 (S_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: -760.312478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.312478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.712478 (E_RNA) where: Base-Base interactions energy: -422.357 where: short stacking energy: -163.692 Base-Backbone interact. energy: -2.943 local terms energy: -205.412400 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -42.608 flat angles P-C4'-P energy: -31.751 tors. eta vs tors. theta energy: -43.188 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: 6, replica: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -761.716758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.716758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.516758 (E_RNA) where: Base-Base interactions energy: -415.846 where: short stacking energy: -159.363 Base-Backbone interact. energy: -3.037 local terms energy: -209.633795 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -43.956 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: -46.032 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: 7, replica: 5 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -760.713781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.713781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.713781 (E_RNA) where: Base-Base interactions energy: -417.933 where: short stacking energy: -160.105 Base-Backbone interact. energy: -3.869 local terms energy: -212.911561 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -42.496 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -34.383 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -758.054845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.054845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.254845 (E_RNA) where: Base-Base interactions energy: -415.276 where: short stacking energy: -159.989 Base-Backbone interact. energy: -2.927 local terms energy: -212.051254 where: bonds (distance) C4'-P energy: -45.605 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -42.895 flat angles P-C4'-P energy: -30.802 tors. eta vs tors. theta energy: -48.726 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: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -752.531801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.531801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.531801 (E_RNA) where: Base-Base interactions energy: -416.963 where: short stacking energy: -152.788 Base-Backbone interact. energy: -3.144 local terms energy: -206.424075 where: bonds (distance) C4'-P energy: -46.536 bonds (distance) P-C4' energy: -40.310 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -34.057 tors. eta vs tors. theta energy: -42.296 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -761.266949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.266949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.466949 (E_RNA) where: Base-Base interactions energy: -420.374 where: short stacking energy: -161.826 Base-Backbone interact. energy: -3.155 local terms energy: -209.937339 where: bonds (distance) C4'-P energy: -45.653 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -45.430 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -45.034 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: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -777.880328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.880328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.880328 (E_RNA) where: Base-Base interactions energy: -433.938 where: short stacking energy: -164.567 Base-Backbone interact. energy: -3.223 local terms energy: -214.718879 where: bonds (distance) C4'-P energy: -44.851 bonds (distance) P-C4' energy: -44.070 flat angles C4'-P-C4' energy: -43.798 flat angles P-C4'-P energy: -35.629 tors. eta vs tors. theta energy: -46.371 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -785.280992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.280992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.080992 (E_RNA) where: Base-Base interactions energy: -435.393 where: short stacking energy: -168.237 Base-Backbone interact. energy: -4.215 local terms energy: -212.472724 where: bonds (distance) C4'-P energy: -46.524 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -40.516 flat angles P-C4'-P energy: -34.044 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: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -782.405724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.405724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.005724 (E_RNA) where: Base-Base interactions energy: -436.565 where: short stacking energy: -171.071 Base-Backbone interact. energy: -4.506 local terms energy: -209.934077 where: bonds (distance) C4'-P energy: -43.477 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -41.835 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -47.801 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: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -777.246289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.246289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.046289 (E_RNA) where: Base-Base interactions energy: -424.853 where: short stacking energy: -159.075 Base-Backbone interact. energy: -2.891 local terms energy: -216.302546 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -42.744 flat angles P-C4'-P energy: -34.214 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: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -760.693817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.693817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.293817 (E_RNA) where: Base-Base interactions energy: -417.895 where: short stacking energy: -166.260 Base-Backbone interact. energy: -2.768 local terms energy: -208.630712 where: bonds (distance) C4'-P energy: -44.280 bonds (distance) P-C4' energy: -41.966 flat angles C4'-P-C4' energy: -41.503 flat angles P-C4'-P energy: -36.372 tors. eta vs tors. theta energy: -44.509 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: 6, replica: 9 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -769.745790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.745790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.145790 (E_RNA) where: Base-Base interactions energy: -423.565 where: short stacking energy: -168.896 Base-Backbone interact. energy: -4.510 local terms energy: -212.071644 where: bonds (distance) C4'-P energy: -44.601 bonds (distance) P-C4' energy: -41.782 flat angles C4'-P-C4' energy: -41.435 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -50.867 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: 7, replica: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -755.997637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.997637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.797637 (E_RNA) where: Base-Base interactions energy: -416.692 where: short stacking energy: -161.321 Base-Backbone interact. energy: -2.944 local terms energy: -203.161991 where: bonds (distance) C4'-P energy: -48.411 bonds (distance) P-C4' energy: -39.002 flat angles C4'-P-C4' energy: -38.634 flat angles P-C4'-P energy: -30.213 tors. eta vs tors. theta energy: -46.902 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: 8, replica: 8 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -760.046179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.046179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.446179 (E_RNA) where: Base-Base interactions energy: -420.003 where: short stacking energy: -160.254 Base-Backbone interact. energy: -2.357 local terms energy: -208.085922 where: bonds (distance) C4'-P energy: -44.370 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -41.617 flat angles P-C4'-P energy: -32.871 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: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -757.322754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.322754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.722754 (E_RNA) where: Base-Base interactions energy: -421.255 where: short stacking energy: -161.372 Base-Backbone interact. energy: -3.081 local terms energy: -203.386660 where: bonds (distance) C4'-P energy: -42.028 bonds (distance) P-C4' energy: -41.118 flat angles C4'-P-C4' energy: -41.597 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: -129.600 (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: 301 Temperature: 1.350000 Total energy: -745.492752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.492752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.092752 (E_RNA) where: Base-Base interactions energy: -402.864 where: short stacking energy: -156.774 Base-Backbone interact. energy: -3.070 local terms energy: -208.158582 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -41.006 flat angles C4'-P-C4' energy: -42.223 flat angles P-C4'-P energy: -34.051 tors. eta vs tors. theta energy: -46.198 Dist. restrs. and SS energy: -131.400 (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: 302 Temperature: 0.900000 Total energy: -780.307162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.307162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.907162 (E_RNA) where: Base-Base interactions energy: -438.842 where: short stacking energy: -173.127 Base-Backbone interact. energy: -2.944 local terms energy: -207.121454 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -39.265 flat angles C4'-P-C4' energy: -42.675 flat angles P-C4'-P energy: -34.370 tors. eta vs tors. theta energy: -44.960 Dist. restrs. and SS energy: -131.400 (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: 302 Temperature: 0.950000 Total energy: -781.191631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.191631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.391631 (E_RNA) where: Base-Base interactions energy: -435.181 where: short stacking energy: -169.545 Base-Backbone interact. energy: -3.702 local terms energy: -214.508877 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -44.079 flat angles P-C4'-P energy: -32.506 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: -127.800 (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: 302 Temperature: 1.000000 Total energy: -774.214199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.214199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.014199 (E_RNA) where: Base-Base interactions energy: -431.366 where: short stacking energy: -166.529 Base-Backbone interact. energy: -4.173 local terms energy: -205.474308 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -35.943 flat angles C4'-P-C4' energy: -43.369 flat angles P-C4'-P energy: -33.800 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: 4, replica: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -774.244155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.244155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.844155 (E_RNA) where: Base-Base interactions energy: -427.463 where: short stacking energy: -162.876 Base-Backbone interact. energy: -2.051 local terms energy: -213.330094 where: bonds (distance) C4'-P energy: -48.854 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -41.798 flat angles P-C4'-P energy: -33.211 tors. eta vs tors. theta energy: -46.546 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: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -767.203041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.203041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.603041 (E_RNA) where: Base-Base interactions energy: -434.334 where: short stacking energy: -166.083 Base-Backbone interact. energy: -3.282 local terms energy: -199.986273 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -32.424 tors. eta vs tors. theta energy: -46.726 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: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -749.395071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.395071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.595071 (E_RNA) where: Base-Base interactions energy: -407.370 where: short stacking energy: -160.142 Base-Backbone interact. energy: -2.665 local terms energy: -211.559282 where: bonds (distance) C4'-P energy: -47.252 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -44.063 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -44.161 Dist. restrs. and SS energy: -127.800 (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: 302 Temperature: 1.200000 Total energy: -752.602749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.602749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.202749 (E_RNA) where: Base-Base interactions energy: -412.692 where: short stacking energy: -160.535 Base-Backbone interact. energy: -4.608 local terms energy: -203.902702 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -40.509 flat angles P-C4'-P energy: -32.646 tors. eta vs tors. theta energy: -45.059 Dist. restrs. and SS energy: -131.400 (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: 302 Temperature: 1.250000 Total energy: -760.664013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.664013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.664013 (E_RNA) where: Base-Base interactions energy: -420.319 where: short stacking energy: -163.174 Base-Backbone interact. energy: -3.286 local terms energy: -211.058859 where: bonds (distance) C4'-P energy: -44.150 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -43.165 flat angles P-C4'-P energy: -35.345 tors. eta vs tors. theta energy: -43.869 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -728.538607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.538607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.938607 (E_RNA) where: Base-Base interactions energy: -390.424 where: short stacking energy: -160.963 Base-Backbone interact. energy: -2.905 local terms energy: -214.609581 where: bonds (distance) C4'-P energy: -47.770 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -42.450 flat angles P-C4'-P energy: -31.574 tors. eta vs tors. theta energy: -49.168 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: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -748.001120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.001120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.801120 (E_RNA) where: Base-Base interactions energy: -407.149 where: short stacking energy: -151.788 Base-Backbone interact. energy: -3.501 local terms energy: -204.150998 where: bonds (distance) C4'-P energy: -42.826 bonds (distance) P-C4' energy: -41.383 flat angles C4'-P-C4' energy: -43.092 flat angles P-C4'-P energy: -32.752 tors. eta vs tors. theta energy: -44.098 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: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -786.460122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.460122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.060122 (E_RNA) where: Base-Base interactions energy: -437.705 where: short stacking energy: -169.524 Base-Backbone interact. energy: -3.249 local terms energy: -214.106408 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -43.606 flat angles P-C4'-P energy: -33.552 tors. eta vs tors. theta energy: -46.415 Dist. restrs. and SS energy: -131.400 (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: 303 Temperature: 0.950000 Total energy: -788.872265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.872265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.672265 (E_RNA) where: Base-Base interactions energy: -436.537 where: short stacking energy: -166.230 Base-Backbone interact. energy: -4.832 local terms energy: -214.303826 where: bonds (distance) C4'-P energy: -45.717 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -42.245 flat angles P-C4'-P energy: -32.763 tors. eta vs tors. theta energy: -49.948 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: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -779.944913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.944913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.744913 (E_RNA) where: Base-Base interactions energy: -427.144 where: short stacking energy: -169.090 Base-Backbone interact. energy: -3.480 local terms energy: -216.121063 where: bonds (distance) C4'-P energy: -47.422 bonds (distance) P-C4' energy: -42.056 flat angles C4'-P-C4' energy: -42.720 flat angles P-C4'-P energy: -33.236 tors. eta vs tors. theta energy: -50.686 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: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -768.906569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.906569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.106569 (E_RNA) where: Base-Base interactions energy: -423.815 where: short stacking energy: -160.213 Base-Backbone interact. energy: -3.675 local terms energy: -213.617013 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -41.611 flat angles P-C4'-P energy: -36.536 tors. eta vs tors. theta energy: -46.422 Dist. restrs. and SS energy: -127.800 (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: 303 Temperature: 1.100000 Total energy: -778.776273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.776273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.376273 (E_RNA) where: Base-Base interactions energy: -427.178 where: short stacking energy: -161.110 Base-Backbone interact. energy: -2.962 local terms energy: -217.235865 where: bonds (distance) C4'-P energy: -41.461 bonds (distance) P-C4' energy: -46.167 flat angles C4'-P-C4' energy: -45.911 flat angles P-C4'-P energy: -35.723 tors. eta vs tors. theta energy: -47.973 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: 6, replica: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -766.869093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.869093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.269093 (E_RNA) where: Base-Base interactions energy: -420.301 where: short stacking energy: -163.287 Base-Backbone interact. energy: -2.915 local terms energy: -214.053222 where: bonds (distance) C4'-P energy: -48.088 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -31.676 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: -129.600 (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: 303 Temperature: 1.200000 Total energy: -754.361446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.361446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.761446 (E_RNA) where: Base-Base interactions energy: -417.484 where: short stacking energy: -163.379 Base-Backbone interact. energy: 0.301 local terms energy: -207.577970 where: bonds (distance) C4'-P energy: -45.621 bonds (distance) P-C4' energy: -40.183 flat angles C4'-P-C4' energy: -42.075 flat angles P-C4'-P energy: -34.294 tors. eta vs tors. theta energy: -45.405 Dist. restrs. and SS energy: -129.600 (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: 303 Temperature: 1.250000 Total energy: -755.882625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.882625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.082625 (E_RNA) where: Base-Base interactions energy: -422.367 where: short stacking energy: -160.324 Base-Backbone interact. energy: -2.639 local terms energy: -203.076826 where: bonds (distance) C4'-P energy: -44.759 bonds (distance) P-C4' energy: -40.385 flat angles C4'-P-C4' energy: -38.743 flat angles P-C4'-P energy: -34.668 tors. eta vs tors. theta energy: -44.522 Dist. restrs. and SS energy: -127.800 (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: 303 Temperature: 1.300000 Total energy: -741.796176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.796176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.796176 (E_RNA) where: Base-Base interactions energy: -402.241 where: short stacking energy: -156.796 Base-Backbone interact. energy: -2.686 local terms energy: -210.868954 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -41.332 flat angles C4'-P-C4' energy: -45.182 flat angles P-C4'-P energy: -33.988 tors. eta vs tors. theta energy: -46.327 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -748.272551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.272551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.472551 (E_RNA) where: Base-Base interactions energy: -412.283 where: short stacking energy: -160.005 Base-Backbone interact. energy: -2.538 local terms energy: -205.651614 where: bonds (distance) C4'-P energy: -39.204 bonds (distance) P-C4' energy: -43.629 flat angles C4'-P-C4' energy: -45.447 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -45.890 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: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -777.660787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.660787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.460787 (E_RNA) where: Base-Base interactions energy: -429.081 where: short stacking energy: -166.730 Base-Backbone interact. energy: -2.985 local terms energy: -212.395150 where: bonds (distance) C4'-P energy: -45.117 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -43.156 flat angles P-C4'-P energy: -32.534 tors. eta vs tors. theta energy: -48.208 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: 2, replica: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -784.196361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.196361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.796361 (E_RNA) where: Base-Base interactions energy: -432.929 where: short stacking energy: -165.190 Base-Backbone interact. energy: -3.391 local terms energy: -216.476424 where: bonds (distance) C4'-P energy: -46.114 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -41.952 flat angles P-C4'-P energy: -35.671 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: -131.400 (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: 304 Temperature: 1.000000 Total energy: -771.355100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.355100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.755100 (E_RNA) where: Base-Base interactions energy: -429.255 where: short stacking energy: -155.117 Base-Backbone interact. energy: -3.965 local terms energy: -208.535456 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -45.202 flat angles C4'-P-C4' energy: -43.009 flat angles P-C4'-P energy: -32.437 tors. eta vs tors. theta energy: -44.026 Dist. restrs. and SS energy: -129.600 (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: 304 Temperature: 1.050000 Total energy: -775.849312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.849312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.449312 (E_RNA) where: Base-Base interactions energy: -427.957 where: short stacking energy: -158.960 Base-Backbone interact. energy: -3.009 local terms energy: -213.484136 where: bonds (distance) C4'-P energy: -48.357 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -32.439 tors. eta vs tors. theta energy: -47.869 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: 5, replica: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -771.287649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.287649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.887649 (E_RNA) where: Base-Base interactions energy: -421.452 where: short stacking energy: -159.052 Base-Backbone interact. energy: -3.094 local terms energy: -215.341925 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -43.207 flat angles P-C4'-P energy: -34.953 tors. eta vs tors. theta energy: -45.054 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: 6, replica: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -770.582833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.582833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.382833 (E_RNA) where: Base-Base interactions energy: -418.442 where: short stacking energy: -159.860 Base-Backbone interact. energy: -4.741 local terms energy: -214.199958 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -42.980 flat angles P-C4'-P energy: -33.890 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: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -748.381066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.381066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.581066 (E_RNA) where: Base-Base interactions energy: -412.903 where: short stacking energy: -163.063 Base-Backbone interact. energy: -2.650 local terms energy: -205.028317 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -42.594 flat angles C4'-P-C4' energy: -38.920 flat angles P-C4'-P energy: -31.937 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: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -743.104789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.104789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.904789 (E_RNA) where: Base-Base interactions energy: -397.155 where: short stacking energy: -152.244 Base-Backbone interact. energy: -3.278 local terms energy: -209.471875 where: bonds (distance) C4'-P energy: -43.957 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -44.257 flat angles P-C4'-P energy: -32.695 tors. eta vs tors. theta energy: -44.271 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: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -761.981263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.981263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.781263 (E_RNA) where: Base-Base interactions energy: -412.855 where: short stacking energy: -156.453 Base-Backbone interact. energy: -2.994 local terms energy: -212.932569 where: bonds (distance) C4'-P energy: -48.328 bonds (distance) P-C4' energy: -41.812 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -34.247 tors. eta vs tors. theta energy: -46.775 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: 10, replica: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -738.926014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.926014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.326014 (E_RNA) where: Base-Base interactions energy: -400.276 where: short stacking energy: -143.601 Base-Backbone interact. energy: -3.026 local terms energy: -206.024263 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -40.614 flat angles C4'-P-C4' energy: -44.385 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -40.945 Dist. restrs. and SS energy: -129.600 (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: 305 Temperature: 0.900000 Total energy: -781.880653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.880653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.680653 (E_RNA) where: Base-Base interactions energy: -431.321 where: short stacking energy: -161.599 Base-Backbone interact. energy: -3.042 local terms energy: -214.317369 where: bonds (distance) C4'-P energy: -43.713 bonds (distance) P-C4' energy: -43.232 flat angles C4'-P-C4' energy: -45.278 flat angles P-C4'-P energy: -33.602 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: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -770.021386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.021386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.821386 (E_RNA) where: Base-Base interactions energy: -415.342 where: short stacking energy: -155.157 Base-Backbone interact. energy: -2.980 local terms energy: -218.500176 where: bonds (distance) C4'-P energy: -44.521 bonds (distance) P-C4' energy: -44.589 flat angles C4'-P-C4' energy: -45.626 flat angles P-C4'-P energy: -36.933 tors. eta vs tors. theta energy: -46.832 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: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -785.569737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.569737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.969737 (E_RNA) where: Base-Base interactions energy: -439.403 where: short stacking energy: -170.650 Base-Backbone interact. energy: -2.040 local terms energy: -214.526396 where: bonds (distance) C4'-P energy: -44.183 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -43.507 flat angles P-C4'-P energy: -35.413 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: -129.600 (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: 305 Temperature: 1.050000 Total energy: -775.458825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.458825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.058825 (E_RNA) where: Base-Base interactions energy: -429.726 where: short stacking energy: -164.073 Base-Backbone interact. energy: -5.240 local terms energy: -209.092201 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -43.043 flat angles C4'-P-C4' energy: -43.315 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: -131.400 (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: 305 Temperature: 1.100000 Total energy: -774.859274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.859274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.459274 (E_RNA) where: Base-Base interactions energy: -429.531 where: short stacking energy: -161.159 Base-Backbone interact. energy: -2.978 local terms energy: -210.950936 where: bonds (distance) C4'-P energy: -43.729 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -41.634 flat angles P-C4'-P energy: -31.102 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: -131.400 (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: 305 Temperature: 1.150000 Total energy: -766.468056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.468056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.068056 (E_RNA) where: Base-Base interactions energy: -423.146 where: short stacking energy: -159.078 Base-Backbone interact. energy: -3.686 local terms energy: -208.235894 where: bonds (distance) C4'-P energy: -45.712 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -39.639 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: -131.400 (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: 305 Temperature: 1.200000 Total energy: -756.451177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.451177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.851177 (E_RNA) where: Base-Base interactions energy: -416.633 where: short stacking energy: -157.958 Base-Backbone interact. energy: -2.005 local terms energy: -208.213324 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -42.020 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -33.549 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -755.728052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.728052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.528052 (E_RNA) where: Base-Base interactions energy: -406.898 where: short stacking energy: -151.541 Base-Backbone interact. energy: -2.985 local terms energy: -212.645623 where: bonds (distance) C4'-P energy: -46.751 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -42.811 flat angles P-C4'-P energy: -35.944 tors. eta vs tors. theta energy: -44.763 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: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -752.464613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.464613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.264613 (E_RNA) where: Base-Base interactions energy: -404.520 where: short stacking energy: -148.141 Base-Backbone interact. energy: -2.726 local terms energy: -212.018567 where: bonds (distance) C4'-P energy: -45.221 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -43.038 flat angles P-C4'-P energy: -34.909 tors. eta vs tors. theta energy: -44.111 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: 10, replica: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -752.476626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.476626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.076626 (E_RNA) where: Base-Base interactions energy: -412.887 where: short stacking energy: -157.556 Base-Backbone interact. energy: -3.146 local terms energy: -205.043282 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -42.292 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -46.023 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: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -772.400140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.400140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.800140 (E_RNA) where: Base-Base interactions energy: -424.719 where: short stacking energy: -165.488 Base-Backbone interact. energy: -2.262 local terms energy: -215.818485 where: bonds (distance) C4'-P energy: -47.848 bonds (distance) P-C4' energy: -40.927 flat angles C4'-P-C4' energy: -45.057 flat angles P-C4'-P energy: -36.849 tors. eta vs tors. theta energy: -45.137 Dist. restrs. and SS energy: -129.600 (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: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -781.861483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.861483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.461483 (E_RNA) where: Base-Base interactions energy: -429.470 where: short stacking energy: -161.515 Base-Backbone interact. energy: -2.940 local terms energy: -218.051880 where: bonds (distance) C4'-P energy: -46.143 bonds (distance) P-C4' energy: -43.416 flat angles C4'-P-C4' energy: -46.255 flat angles P-C4'-P energy: -34.359 tors. eta vs tors. theta energy: -47.879 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: 3, replica: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -771.246282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.246282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.846282 (E_RNA) where: Base-Base interactions energy: -425.193 where: short stacking energy: -168.949 Base-Backbone interact. energy: -2.854 local terms energy: -211.799026 where: bonds (distance) C4'-P energy: -46.933 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -41.872 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: -131.400 (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: 306 Temperature: 1.050000 Total energy: -777.139747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.139747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.739747 (E_RNA) where: Base-Base interactions energy: -431.377 where: short stacking energy: -163.259 Base-Backbone interact. energy: -2.946 local terms energy: -211.417077 where: bonds (distance) C4'-P energy: -47.790 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -43.515 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -47.007 Dist. restrs. and SS energy: -131.400 (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: 306 Temperature: 1.100000 Total energy: -772.245238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.245238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.845238 (E_RNA) where: Base-Base interactions energy: -426.870 where: short stacking energy: -156.920 Base-Backbone interact. energy: -3.277 local terms energy: -210.698366 where: bonds (distance) C4'-P energy: -41.965 bonds (distance) P-C4' energy: -45.248 flat angles C4'-P-C4' energy: -42.011 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -50.074 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: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -770.468276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.468276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.268276 (E_RNA) where: Base-Base interactions energy: -424.137 where: short stacking energy: -162.052 Base-Backbone interact. energy: -2.943 local terms energy: -210.188410 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -40.945 flat angles P-C4'-P energy: -34.154 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: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -753.393757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.393757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.593757 (E_RNA) where: Base-Base interactions energy: -414.807 where: short stacking energy: -160.061 Base-Backbone interact. energy: -2.908 local terms energy: -207.878391 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -43.717 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -44.085 Dist. restrs. and SS energy: -127.800 (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: -758.655395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.655395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.255395 (E_RNA) where: Base-Base interactions energy: -422.820 where: short stacking energy: -162.525 Base-Backbone interact. energy: -3.133 local terms energy: -201.303126 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -41.449 flat angles C4'-P-C4' energy: -43.036 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -46.645 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: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -759.129629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.129629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.129629 (E_RNA) where: Base-Base interactions energy: -420.709 where: short stacking energy: -168.593 Base-Backbone interact. energy: -2.939 local terms energy: -209.481416 where: bonds (distance) C4'-P energy: -44.168 bonds (distance) P-C4' energy: -40.795 flat angles C4'-P-C4' energy: -43.533 flat angles P-C4'-P energy: -35.336 tors. eta vs tors. theta energy: -45.649 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -749.757718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.757718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.357718 (E_RNA) where: Base-Base interactions energy: -407.859 where: short stacking energy: -153.964 Base-Backbone interact. energy: -2.116 local terms energy: -208.383130 where: bonds (distance) C4'-P energy: -46.839 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -41.158 flat angles P-C4'-P energy: -32.448 tors. eta vs tors. theta energy: -47.045 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: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -777.589454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.589454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.189454 (E_RNA) where: Base-Base interactions energy: -427.561 where: short stacking energy: -170.593 Base-Backbone interact. energy: -5.139 local terms energy: -213.489915 where: bonds (distance) C4'-P energy: -47.868 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -41.635 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -47.607 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: 2, replica: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -786.215777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.215777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.015777 (E_RNA) where: Base-Base interactions energy: -440.933 where: short stacking energy: -168.350 Base-Backbone interact. energy: -2.531 local terms energy: -209.551259 where: bonds (distance) C4'-P energy: -46.954 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -38.292 flat angles P-C4'-P energy: -32.949 tors. eta vs tors. theta energy: -48.173 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: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -771.647017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.647017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.247017 (E_RNA) where: Base-Base interactions energy: -427.715 where: short stacking energy: -161.689 Base-Backbone interact. energy: -3.341 local terms energy: -209.191139 where: bonds (distance) C4'-P energy: -44.958 bonds (distance) P-C4' energy: -41.326 flat angles C4'-P-C4' energy: -39.756 flat angles P-C4'-P energy: -35.507 tors. eta vs tors. theta energy: -47.644 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: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -773.057463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.057463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.657463 (E_RNA) where: Base-Base interactions energy: -428.125 where: short stacking energy: -163.221 Base-Backbone interact. energy: -3.471 local terms energy: -210.061169 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -41.924 flat angles P-C4'-P energy: -32.439 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: -131.400 (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: 307 Temperature: 1.100000 Total energy: -768.296102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.296102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.896102 (E_RNA) where: Base-Base interactions energy: -422.443 where: short stacking energy: -165.368 Base-Backbone interact. energy: -3.317 local terms energy: -211.136791 where: bonds (distance) C4'-P energy: -45.128 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -40.349 flat angles P-C4'-P energy: -33.481 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: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -768.050136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.050136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.850136 (E_RNA) where: Base-Base interactions energy: -426.854 where: short stacking energy: -164.122 Base-Backbone interact. energy: -3.003 local terms energy: -204.993112 where: bonds (distance) C4'-P energy: -44.896 bonds (distance) P-C4' energy: -41.738 flat angles C4'-P-C4' energy: -39.299 flat angles P-C4'-P energy: -34.100 tors. eta vs tors. theta energy: -44.961 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: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -766.761338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.761338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.561338 (E_RNA) where: Base-Base interactions energy: -422.964 where: short stacking energy: -165.810 Base-Backbone interact. energy: -2.880 local terms energy: -207.717246 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -44.122 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -46.279 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: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -765.159027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.159027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.759027 (E_RNA) where: Base-Base interactions energy: -419.598 where: short stacking energy: -159.888 Base-Backbone interact. energy: -3.118 local terms energy: -211.043391 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -41.664 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -46.163 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: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -741.229429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.229429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.829429 (E_RNA) where: Base-Base interactions energy: -405.861 where: short stacking energy: -156.898 Base-Backbone interact. energy: -3.126 local terms energy: -200.842433 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -38.855 flat angles C4'-P-C4' energy: -43.934 flat angles P-C4'-P energy: -33.923 tors. eta vs tors. theta energy: -40.596 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: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -758.901248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.901248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.501248 (E_RNA) where: Base-Base interactions energy: -418.744 where: short stacking energy: -158.132 Base-Backbone interact. energy: -1.846 local terms energy: -206.911125 where: bonds (distance) C4'-P energy: -46.573 bonds (distance) P-C4' energy: -41.620 flat angles C4'-P-C4' energy: -40.920 flat angles P-C4'-P energy: -34.961 tors. eta vs tors. theta energy: -42.836 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: 1, replica: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -784.835525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.835525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.435525 (E_RNA) where: Base-Base interactions energy: -436.736 where: short stacking energy: -168.803 Base-Backbone interact. energy: -3.027 local terms energy: -213.672685 where: bonds (distance) C4'-P energy: -44.547 bonds (distance) P-C4' energy: -42.959 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -34.720 tors. eta vs tors. theta energy: -50.511 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: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -780.797604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.797604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.597604 (E_RNA) where: Base-Base interactions energy: -429.267 where: short stacking energy: -163.386 Base-Backbone interact. energy: -2.672 local terms energy: -215.659195 where: bonds (distance) C4'-P energy: -47.778 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -42.086 flat angles P-C4'-P energy: -34.021 tors. eta vs tors. theta energy: -47.340 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -782.662538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.662538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.462538 (E_RNA) where: Base-Base interactions energy: -430.803 where: short stacking energy: -161.591 Base-Backbone interact. energy: -2.969 local terms energy: -215.690470 where: bonds (distance) C4'-P energy: -47.355 bonds (distance) P-C4' energy: -44.378 flat angles C4'-P-C4' energy: -41.116 flat angles P-C4'-P energy: -35.642 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: -133.200 (S_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: 308 Temperature: 1.050000 Total energy: -767.532105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.532105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.932105 (E_RNA) where: Base-Base interactions energy: -424.392 where: short stacking energy: -165.862 Base-Backbone interact. energy: -3.004 local terms energy: -210.536866 where: bonds (distance) C4'-P energy: -44.813 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -44.313 flat angles P-C4'-P energy: -33.221 tors. eta vs tors. theta energy: -45.884 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: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -759.330680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.330680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.930680 (E_RNA) where: Base-Base interactions energy: -416.463 where: short stacking energy: -159.962 Base-Backbone interact. energy: -3.198 local terms energy: -208.270033 where: bonds (distance) C4'-P energy: -42.805 bonds (distance) P-C4' energy: -44.704 flat angles C4'-P-C4' energy: -40.974 flat angles P-C4'-P energy: -35.675 tors. eta vs tors. theta energy: -44.112 Dist. restrs. and SS energy: -131.400 (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: 308 Temperature: 1.150000 Total energy: -756.899777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.899777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.899777 (E_RNA) where: Base-Base interactions energy: -415.747 where: short stacking energy: -161.760 Base-Backbone interact. energy: -2.909 local terms energy: -212.243270 where: bonds (distance) C4'-P energy: -45.265 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -42.694 flat angles P-C4'-P energy: -33.894 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -772.124299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.124299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.724299 (E_RNA) where: Base-Base interactions energy: -423.367 where: short stacking energy: -170.035 Base-Backbone interact. energy: -3.090 local terms energy: -214.267368 where: bonds (distance) C4'-P energy: -44.806 bonds (distance) P-C4' energy: -45.126 flat angles C4'-P-C4' energy: -43.392 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -50.047 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: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -745.929990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.929990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.529990 (E_RNA) where: Base-Base interactions energy: -416.987 where: short stacking energy: -164.669 Base-Backbone interact. energy: -3.144 local terms energy: -194.399684 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -37.158 flat angles C4'-P-C4' energy: -41.262 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -47.208 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: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -761.586741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.586741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.586741 (E_RNA) where: Base-Base interactions energy: -418.853 where: short stacking energy: -162.949 Base-Backbone interact. energy: -3.698 local terms energy: -213.035655 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -44.859 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -47.054 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -759.285036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.285036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.885036 (E_RNA) where: Base-Base interactions energy: -414.507 where: short stacking energy: -158.167 Base-Backbone interact. energy: -3.413 local terms energy: -209.965079 where: bonds (distance) C4'-P energy: -47.139 bonds (distance) P-C4' energy: -40.650 flat angles C4'-P-C4' energy: -44.003 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -48.105 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: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -783.932029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.932029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.532029 (E_RNA) where: Base-Base interactions energy: -441.532 where: short stacking energy: -173.546 Base-Backbone interact. energy: -3.034 local terms energy: -207.966476 where: bonds (distance) C4'-P energy: -43.437 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -40.278 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -50.314 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: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -776.384671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.384671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.984671 (E_RNA) where: Base-Base interactions energy: -434.147 where: short stacking energy: -168.182 Base-Backbone interact. energy: -2.978 local terms energy: -207.859454 where: bonds (distance) C4'-P energy: -45.314 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -40.778 flat angles P-C4'-P energy: -30.069 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: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -774.631219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.631219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.431219 (E_RNA) where: Base-Base interactions energy: -427.595 where: short stacking energy: -162.304 Base-Backbone interact. energy: -2.675 local terms energy: -211.162103 where: bonds (distance) C4'-P energy: -42.595 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -42.052 flat angles P-C4'-P energy: -35.184 tors. eta vs tors. theta energy: -48.742 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: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -775.966315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.966315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.366315 (E_RNA) where: Base-Base interactions energy: -425.890 where: short stacking energy: -164.476 Base-Backbone interact. energy: -3.128 local terms energy: -217.347618 where: bonds (distance) C4'-P energy: -45.026 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -44.856 flat angles P-C4'-P energy: -35.134 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: -129.600 (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: 309 Temperature: 1.100000 Total energy: -774.287570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.287570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.887570 (E_RNA) where: Base-Base interactions energy: -431.659 where: short stacking energy: -161.785 Base-Backbone interact. energy: -2.979 local terms energy: -208.249791 where: bonds (distance) C4'-P energy: -44.823 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -41.929 flat angles P-C4'-P energy: -34.510 tors. eta vs tors. theta energy: -45.472 Dist. restrs. and SS energy: -131.400 (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: 309 Temperature: 1.150000 Total energy: -763.064076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.064076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.664076 (E_RNA) where: Base-Base interactions energy: -420.979 where: short stacking energy: -157.058 Base-Backbone interact. energy: -3.282 local terms energy: -207.403065 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -43.259 flat angles P-C4'-P energy: -35.808 tors. eta vs tors. theta energy: -42.543 Dist. restrs. and SS energy: -131.400 (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: 309 Temperature: 1.200000 Total energy: -761.421818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.421818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.621818 (E_RNA) where: Base-Base interactions energy: -421.098 where: short stacking energy: -155.029 Base-Backbone interact. energy: -3.847 local terms energy: -208.676836 where: bonds (distance) C4'-P energy: -45.489 bonds (distance) P-C4' energy: -43.081 flat angles C4'-P-C4' energy: -43.649 flat angles P-C4'-P energy: -30.097 tors. eta vs tors. theta energy: -46.361 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: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -751.975790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.975790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.575790 (E_RNA) where: Base-Base interactions energy: -410.879 where: short stacking energy: -152.471 Base-Backbone interact. energy: -2.738 local terms energy: -206.959241 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -38.646 flat angles P-C4'-P energy: -35.407 tors. eta vs tors. theta energy: -46.312 Dist. restrs. and SS energy: -131.400 (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: 309 Temperature: 1.300000 Total energy: -758.563730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.563730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.163730 (E_RNA) where: Base-Base interactions energy: -412.452 where: short stacking energy: -155.757 Base-Backbone interact. energy: -2.076 local terms energy: -212.635837 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -44.614 flat angles P-C4'-P energy: -34.257 tors. eta vs tors. theta energy: -45.857 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: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -745.117681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.117681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.917681 (E_RNA) where: Base-Base interactions energy: -407.708 where: short stacking energy: -159.817 Base-Backbone interact. energy: -2.959 local terms energy: -201.251446 where: bonds (distance) C4'-P energy: -45.915 bonds (distance) P-C4' energy: -44.762 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -42.435 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: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -783.037960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.037960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.637960 (E_RNA) where: Base-Base interactions energy: -437.962 where: short stacking energy: -169.908 Base-Backbone interact. energy: -2.857 local terms energy: -210.818325 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -40.047 flat angles P-C4'-P energy: -35.498 tors. eta vs tors. theta energy: -46.812 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: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -780.378445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.378445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.978445 (E_RNA) where: Base-Base interactions energy: -430.553 where: short stacking energy: -174.184 Base-Backbone interact. energy: -3.854 local terms energy: -214.571443 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -41.840 flat angles C4'-P-C4' energy: -42.403 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: -131.400 (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: 310 Temperature: 1.000000 Total energy: -785.945730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.945730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.745730 (E_RNA) where: Base-Base interactions energy: -434.310 where: short stacking energy: -169.099 Base-Backbone interact. energy: -2.914 local terms energy: -215.521561 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -42.431 flat angles P-C4'-P energy: -34.672 tors. eta vs tors. theta energy: -48.406 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: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -770.313816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.313816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.513816 (E_RNA) where: Base-Base interactions energy: -431.648 where: short stacking energy: -162.834 Base-Backbone interact. energy: -2.953 local terms energy: -207.912902 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -44.108 flat angles P-C4'-P energy: -31.964 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: 5, replica: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -769.081122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.081122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.081122 (E_RNA) where: Base-Base interactions energy: -438.467 where: short stacking energy: -165.752 Base-Backbone interact. energy: -3.057 local terms energy: -201.557252 where: bonds (distance) C4'-P energy: -45.476 bonds (distance) P-C4' energy: -37.786 flat angles C4'-P-C4' energy: -39.577 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -773.577872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.577872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.377872 (E_RNA) where: Base-Base interactions energy: -431.001 where: short stacking energy: -169.116 Base-Backbone interact. energy: -3.578 local terms energy: -205.798669 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -42.324 flat angles C4'-P-C4' energy: -36.865 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -49.957 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: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -757.376177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.376177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.976177 (E_RNA) where: Base-Base interactions energy: -416.551 where: short stacking energy: -157.401 Base-Backbone interact. energy: -3.241 local terms energy: -206.184173 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -45.813 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: -43.401 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: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -745.837855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.837855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.837855 (E_RNA) where: Base-Base interactions energy: -408.303 where: short stacking energy: -156.078 Base-Backbone interact. energy: -3.001 local terms energy: -208.533618 where: bonds (distance) C4'-P energy: -43.460 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -43.121 flat angles P-C4'-P energy: -35.229 tors. eta vs tors. theta energy: -44.538 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -758.752162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.752162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.352162 (E_RNA) where: Base-Base interactions energy: -409.656 where: short stacking energy: -155.867 Base-Backbone interact. energy: -2.797 local terms energy: -214.899908 where: bonds (distance) C4'-P energy: -47.984 bonds (distance) P-C4' energy: -43.173 flat angles C4'-P-C4' energy: -44.501 flat angles P-C4'-P energy: -34.258 tors. eta vs tors. theta energy: -44.984 Dist. restrs. and SS energy: -131.400 (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: 310 Temperature: 1.350000 Total energy: -746.409835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.409835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.809835 (E_RNA) where: Base-Base interactions energy: -410.299 where: short stacking energy: -155.008 Base-Backbone interact. energy: -2.522 local terms energy: -203.989336 where: bonds (distance) C4'-P energy: -44.213 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -40.757 flat angles P-C4'-P energy: -33.824 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: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -775.538481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.538481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.138481 (E_RNA) where: Base-Base interactions energy: -427.747 where: short stacking energy: -164.683 Base-Backbone interact. energy: -3.146 local terms energy: -213.245419 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -43.240 flat angles C4'-P-C4' energy: -44.667 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -46.115 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: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -779.220595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.220595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.820595 (E_RNA) where: Base-Base interactions energy: -433.384 where: short stacking energy: -168.882 Base-Backbone interact. energy: -2.881 local terms energy: -211.555572 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -41.815 flat angles C4'-P-C4' energy: -44.262 flat angles P-C4'-P energy: -31.886 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: -131.400 (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: 311 Temperature: 1.000000 Total energy: -779.202361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.202361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.802361 (E_RNA) where: Base-Base interactions energy: -431.751 where: short stacking energy: -169.697 Base-Backbone interact. energy: -3.008 local terms energy: -213.043746 where: bonds (distance) C4'-P energy: -47.538 bonds (distance) P-C4' energy: -43.961 flat angles C4'-P-C4' energy: -43.057 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -47.188 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: 4, replica: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -768.505213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.505213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.705213 (E_RNA) where: Base-Base interactions energy: -422.958 where: short stacking energy: -163.484 Base-Backbone interact. energy: -3.743 local terms energy: -214.004731 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -41.306 flat angles C4'-P-C4' energy: -46.410 flat angles P-C4'-P energy: -34.660 tors. eta vs tors. theta energy: -46.264 Dist. restrs. and SS energy: -127.800 (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: 311 Temperature: 1.100000 Total energy: -773.270392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.270392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.670392 (E_RNA) where: Base-Base interactions energy: -427.258 where: short stacking energy: -169.564 Base-Backbone interact. energy: -4.390 local terms energy: -212.022266 where: bonds (distance) C4'-P energy: -46.072 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -43.531 flat angles P-C4'-P energy: -32.224 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: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -756.109654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.109654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.709654 (E_RNA) where: Base-Base interactions energy: -412.996 where: short stacking energy: -161.006 Base-Backbone interact. energy: -3.013 local terms energy: -208.701448 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -43.686 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -46.246 Dist. restrs. and SS energy: -131.400 (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: 311 Temperature: 1.200000 Total energy: -752.565769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.565769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.565769 (E_RNA) where: Base-Base interactions energy: -412.357 where: short stacking energy: -157.108 Base-Backbone interact. energy: -3.151 local terms energy: -211.057898 where: bonds (distance) C4'-P energy: -45.812 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -45.429 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -44.875 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -763.422716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.422716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.822716 (E_RNA) where: Base-Base interactions energy: -423.808 where: short stacking energy: -158.641 Base-Backbone interact. energy: -3.164 local terms energy: -206.851461 where: bonds (distance) C4'-P energy: -44.583 bonds (distance) P-C4' energy: -40.012 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -33.219 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: -129.600 (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: 311 Temperature: 1.300000 Total energy: -746.930394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.930394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.530394 (E_RNA) where: Base-Base interactions energy: -406.093 where: short stacking energy: -149.889 Base-Backbone interact. energy: -3.050 local terms energy: -206.387046 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -44.367 flat angles P-C4'-P energy: -33.672 tors. eta vs tors. theta energy: -42.235 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: 10, replica: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -744.602610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.602610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.602610 (E_RNA) where: Base-Base interactions energy: -407.903 where: short stacking energy: -157.930 Base-Backbone interact. energy: -2.922 local terms energy: -207.778059 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -43.922 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -46.166 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -783.768814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.768814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.368814 (E_RNA) where: Base-Base interactions energy: -433.024 where: short stacking energy: -172.677 Base-Backbone interact. energy: -3.021 local terms energy: -216.323881 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -43.103 flat angles P-C4'-P energy: -35.588 tors. eta vs tors. theta energy: -47.188 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: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -778.173711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.173711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.573711 (E_RNA) where: Base-Base interactions energy: -430.242 where: short stacking energy: -170.805 Base-Backbone interact. energy: -3.268 local terms energy: -215.063935 where: bonds (distance) C4'-P energy: -47.583 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -43.528 flat angles P-C4'-P energy: -31.569 tors. eta vs tors. theta energy: -49.051 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: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -776.019403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.019403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.419403 (E_RNA) where: Base-Base interactions energy: -430.431 where: short stacking energy: -162.762 Base-Backbone interact. energy: -3.111 local terms energy: -212.877738 where: bonds (distance) C4'-P energy: -48.506 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -46.369 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: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -769.457938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.457938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.057938 (E_RNA) where: Base-Base interactions energy: -428.951 where: short stacking energy: -167.916 Base-Backbone interact. energy: -2.994 local terms energy: -206.112962 where: bonds (distance) C4'-P energy: -39.130 bonds (distance) P-C4' energy: -39.540 flat angles C4'-P-C4' energy: -42.598 flat angles P-C4'-P energy: -34.773 tors. eta vs tors. theta energy: -50.071 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: 5, replica: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -768.820797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.820797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.420797 (E_RNA) where: Base-Base interactions energy: -425.160 where: short stacking energy: -167.745 Base-Backbone interact. energy: -4.016 local terms energy: -208.244913 where: bonds (distance) C4'-P energy: -45.679 bonds (distance) P-C4' energy: -43.150 flat angles C4'-P-C4' energy: -42.504 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -46.526 Dist. restrs. and SS energy: -131.400 (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: 312 Temperature: 1.150000 Total energy: -771.168633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.168633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.768633 (E_RNA) where: Base-Base interactions energy: -427.487 where: short stacking energy: -162.636 Base-Backbone interact. energy: -3.104 local terms energy: -209.177296 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -37.725 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: -131.400 (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: 312 Temperature: 1.200000 Total energy: -764.240992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.240992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.240992 (E_RNA) where: Base-Base interactions energy: -423.774 where: short stacking energy: -171.576 Base-Backbone interact. energy: -3.099 local terms energy: -211.368163 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -35.854 tors. eta vs tors. theta energy: -46.192 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -763.633664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.633664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.833664 (E_RNA) where: Base-Base interactions energy: -421.442 where: short stacking energy: -158.663 Base-Backbone interact. energy: -3.506 local terms energy: -210.885702 where: bonds (distance) C4'-P energy: -46.002 bonds (distance) P-C4' energy: -42.741 flat angles C4'-P-C4' energy: -44.087 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -45.658 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: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -752.799796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.799796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.399796 (E_RNA) where: Base-Base interactions energy: -411.607 where: short stacking energy: -158.387 Base-Backbone interact. energy: -2.984 local terms energy: -206.809319 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -42.313 flat angles C4'-P-C4' energy: -39.908 flat angles P-C4'-P energy: -34.024 tors. eta vs tors. theta energy: -45.885 Dist. restrs. and SS energy: -131.400 (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: 312 Temperature: 1.350000 Total energy: -743.684773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.684773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.484773 (E_RNA) where: Base-Base interactions energy: -398.234 where: short stacking energy: -152.804 Base-Backbone interact. energy: -3.322 local terms energy: -208.928497 where: bonds (distance) C4'-P energy: -44.653 bonds (distance) P-C4' energy: -42.116 flat angles C4'-P-C4' energy: -42.836 flat angles P-C4'-P energy: -34.829 tors. eta vs tors. theta energy: -44.494 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: 1, replica: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -786.887075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.887075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.487075 (E_RNA) where: Base-Base interactions energy: -437.275 where: short stacking energy: -168.196 Base-Backbone interact. energy: -2.935 local terms energy: -215.277865 where: bonds (distance) C4'-P energy: -47.786 bonds (distance) P-C4' energy: -40.911 flat angles C4'-P-C4' energy: -43.879 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -48.071 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: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -778.839254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.839254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.839254 (E_RNA) where: Base-Base interactions energy: -434.866 where: short stacking energy: -169.481 Base-Backbone interact. energy: -2.572 local terms energy: -215.402029 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -42.020 flat angles C4'-P-C4' energy: -45.087 flat angles P-C4'-P energy: -34.969 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -783.910367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.910367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.510367 (E_RNA) where: Base-Base interactions energy: -432.846 where: short stacking energy: -167.858 Base-Backbone interact. energy: -2.948 local terms energy: -216.716263 where: bonds (distance) C4'-P energy: -45.522 bonds (distance) P-C4' energy: -43.032 flat angles C4'-P-C4' energy: -43.686 flat angles P-C4'-P energy: -36.597 tors. eta vs tors. theta energy: -47.880 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: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -766.040860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.040860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.840860 (E_RNA) where: Base-Base interactions energy: -414.557 where: short stacking energy: -152.550 Base-Backbone interact. energy: -3.064 local terms energy: -215.220001 where: bonds (distance) C4'-P energy: -46.966 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -45.112 flat angles P-C4'-P energy: -34.246 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: 5, replica: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -769.364260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.364260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.364260 (E_RNA) where: Base-Base interactions energy: -429.367 where: short stacking energy: -159.813 Base-Backbone interact. energy: -3.204 local terms energy: -210.792952 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -42.809 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -48.129 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: 6, replica: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -780.500449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.500449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.900449 (E_RNA) where: Base-Base interactions energy: -431.626 where: short stacking energy: -162.355 Base-Backbone interact. energy: -3.378 local terms energy: -215.897138 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -44.048 flat angles C4'-P-C4' energy: -44.505 flat angles P-C4'-P energy: -33.430 tors. eta vs tors. theta energy: -48.231 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: 7, replica: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -763.809904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.809904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.409904 (E_RNA) where: Base-Base interactions energy: -420.588 where: short stacking energy: -166.645 Base-Backbone interact. energy: -2.946 local terms energy: -208.875536 where: bonds (distance) C4'-P energy: -47.418 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -44.603 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -44.350 Dist. restrs. and SS energy: -131.400 (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: 313 Temperature: 1.250000 Total energy: -761.711063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.711063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.511063 (E_RNA) where: Base-Base interactions energy: -415.179 where: short stacking energy: -159.374 Base-Backbone interact. energy: -3.159 local terms energy: -210.173574 where: bonds (distance) C4'-P energy: -41.067 bonds (distance) P-C4' energy: -42.968 flat angles C4'-P-C4' energy: -42.914 flat angles P-C4'-P energy: -34.910 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: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -748.030295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.030295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.430295 (E_RNA) where: Base-Base interactions energy: -408.629 where: short stacking energy: -152.455 Base-Backbone interact. energy: -2.437 local terms energy: -207.364943 where: bonds (distance) C4'-P energy: -43.482 bonds (distance) P-C4' energy: -42.271 flat angles C4'-P-C4' energy: -42.347 flat angles P-C4'-P energy: -32.327 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: -129.600 (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: 313 Temperature: 1.350000 Total energy: -756.583432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.583432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.583432 (E_RNA) where: Base-Base interactions energy: -425.226 where: short stacking energy: -164.260 Base-Backbone interact. energy: -3.209 local terms energy: -202.148659 where: bonds (distance) C4'-P energy: -45.955 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -45.821 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -44.685 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -782.235930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.235930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.835930 (E_RNA) where: Base-Base interactions energy: -429.130 where: short stacking energy: -163.853 Base-Backbone interact. energy: -2.892 local terms energy: -218.814098 where: bonds (distance) C4'-P energy: -48.829 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -44.802 flat angles P-C4'-P energy: -32.913 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: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -777.531726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.531726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.331726 (E_RNA) where: Base-Base interactions energy: -418.814 where: short stacking energy: -165.224 Base-Backbone interact. energy: -2.976 local terms energy: -222.541683 where: bonds (distance) C4'-P energy: -48.506 bonds (distance) P-C4' energy: -42.164 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -36.986 tors. eta vs tors. theta energy: -49.094 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: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -772.525349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.525349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.925349 (E_RNA) where: Base-Base interactions energy: -431.496 where: short stacking energy: -166.030 Base-Backbone interact. energy: -2.961 local terms energy: -208.468839 where: bonds (distance) C4'-P energy: -43.724 bonds (distance) P-C4' energy: -42.340 flat angles C4'-P-C4' energy: -41.297 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -46.670 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: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -765.562393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.562393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.762393 (E_RNA) where: Base-Base interactions energy: -427.952 where: short stacking energy: -168.431 Base-Backbone interact. energy: -3.016 local terms energy: -206.793588 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -41.615 flat angles C4'-P-C4' energy: -42.326 flat angles P-C4'-P energy: -30.130 tors. eta vs tors. theta energy: -46.469 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: 5, replica: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -768.620663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.620663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.220663 (E_RNA) where: Base-Base interactions energy: -429.280 where: short stacking energy: -164.367 Base-Backbone interact. energy: -3.249 local terms energy: -204.691254 where: bonds (distance) C4'-P energy: -41.625 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -34.436 tors. eta vs tors. theta energy: -44.193 Dist. restrs. and SS energy: -131.400 (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: 314 Temperature: 1.150000 Total energy: -763.368426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.368426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.768426 (E_RNA) where: Base-Base interactions energy: -420.431 where: short stacking energy: -161.962 Base-Backbone interact. energy: -3.065 local terms energy: -210.272671 where: bonds (distance) C4'-P energy: -42.561 bonds (distance) P-C4' energy: -41.770 flat angles C4'-P-C4' energy: -44.476 flat angles P-C4'-P energy: -34.866 tors. eta vs tors. theta energy: -46.600 Dist. restrs. and SS energy: -129.600 (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: 314 Temperature: 1.200000 Total energy: -763.003098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.003098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.603098 (E_RNA) where: Base-Base interactions energy: -422.083 where: short stacking energy: -163.309 Base-Backbone interact. energy: -2.037 local terms energy: -207.483200 where: bonds (distance) C4'-P energy: -45.489 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -37.904 flat angles P-C4'-P energy: -35.470 tors. eta vs tors. theta energy: -46.837 Dist. restrs. and SS energy: -131.400 (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: 314 Temperature: 1.250000 Total energy: -758.522295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.522295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.922295 (E_RNA) where: Base-Base interactions energy: -420.627 where: short stacking energy: -161.264 Base-Backbone interact. energy: -2.754 local terms energy: -205.541310 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -41.218 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -32.002 tors. eta vs tors. theta energy: -45.244 Dist. restrs. and SS energy: -129.600 (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: 314 Temperature: 1.300000 Total energy: -744.913122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.913122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.713122 (E_RNA) where: Base-Base interactions energy: -408.471 where: short stacking energy: -157.976 Base-Backbone interact. energy: -3.152 local terms energy: -200.090379 where: bonds (distance) C4'-P energy: -43.711 bonds (distance) P-C4' energy: -38.937 flat angles C4'-P-C4' energy: -39.700 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -43.720 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: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -746.953010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.953010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.753010 (E_RNA) where: Base-Base interactions energy: -406.666 where: short stacking energy: -151.298 Base-Backbone interact. energy: -3.047 local terms energy: -204.040241 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -45.585 flat angles P-C4'-P energy: -32.577 tors. eta vs tors. theta energy: -41.108 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: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -784.470210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.470210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.070210 (E_RNA) where: Base-Base interactions energy: -434.200 where: short stacking energy: -163.287 Base-Backbone interact. energy: -2.637 local terms energy: -216.232785 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -44.018 flat angles P-C4'-P energy: -35.695 tors. eta vs tors. theta energy: -46.359 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: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -782.183295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.183295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.583295 (E_RNA) where: Base-Base interactions energy: -433.911 where: short stacking energy: -167.894 Base-Backbone interact. energy: -3.323 local terms energy: -215.349035 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -43.436 flat angles C4'-P-C4' energy: -44.065 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -46.697 Dist. restrs. and SS energy: -129.600 (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: 315 Temperature: 1.000000 Total energy: -772.245556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.245556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.845556 (E_RNA) where: Base-Base interactions energy: -432.155 where: short stacking energy: -164.504 Base-Backbone interact. energy: -3.363 local terms energy: -205.328076 where: bonds (distance) C4'-P energy: -41.904 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -39.795 flat angles P-C4'-P energy: -30.546 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: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -775.940659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.940659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.540659 (E_RNA) where: Base-Base interactions energy: -434.211 where: short stacking energy: -166.293 Base-Backbone interact. energy: -3.051 local terms energy: -207.278369 where: bonds (distance) C4'-P energy: -40.867 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: -131.400 (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: 315 Temperature: 1.100000 Total energy: -765.082559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.082559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.682559 (E_RNA) where: Base-Base interactions energy: -419.602 where: short stacking energy: -163.805 Base-Backbone interact. energy: -2.934 local terms energy: -211.146392 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -32.253 tors. eta vs tors. theta energy: -46.767 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: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -770.638778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.638778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.438778 (E_RNA) where: Base-Base interactions energy: -419.256 where: short stacking energy: -158.968 Base-Backbone interact. energy: -3.090 local terms energy: -215.093094 where: bonds (distance) C4'-P energy: -47.733 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -45.270 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -45.161 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -757.759761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.759761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.959761 (E_RNA) where: Base-Base interactions energy: -420.151 where: short stacking energy: -162.305 Base-Backbone interact. energy: -4.276 local terms energy: -205.533010 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -42.401 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -45.986 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: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -767.765945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.765945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.565945 (E_RNA) where: Base-Base interactions energy: -423.796 where: short stacking energy: -156.263 Base-Backbone interact. energy: -3.103 local terms energy: -207.666745 where: bonds (distance) C4'-P energy: -48.030 bonds (distance) P-C4' energy: -36.567 flat angles C4'-P-C4' energy: -44.826 flat angles P-C4'-P energy: -31.197 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: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -761.253225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.253225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.853225 (E_RNA) where: Base-Base interactions energy: -411.804 where: short stacking energy: -157.141 Base-Backbone interact. energy: -3.542 local terms energy: -214.507418 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -46.198 flat angles P-C4'-P energy: -31.825 tors. eta vs tors. theta energy: -48.857 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: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -752.271537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.271537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.471537 (E_RNA) where: Base-Base interactions energy: -415.616 where: short stacking energy: -162.416 Base-Backbone interact. energy: -2.978 local terms energy: -205.877350 where: bonds (distance) C4'-P energy: -46.632 bonds (distance) P-C4' energy: -37.552 flat angles C4'-P-C4' energy: -42.351 flat angles P-C4'-P energy: -31.347 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: -127.800 (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: 316 Temperature: 0.900000 Total energy: -783.016156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.016156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.816156 (E_RNA) where: Base-Base interactions energy: -435.210 where: short stacking energy: -175.009 Base-Backbone interact. energy: -3.321 local terms energy: -211.285726 where: bonds (distance) C4'-P energy: -44.449 bonds (distance) P-C4' energy: -41.164 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -34.722 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: -133.200 (S_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: 316 Temperature: 0.950000 Total energy: -775.545899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.545899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.545899 (E_RNA) where: Base-Base interactions energy: -429.777 where: short stacking energy: -166.369 Base-Backbone interact. energy: -3.421 local terms energy: -216.347782 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -43.789 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -771.445306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.445306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.045306 (E_RNA) where: Base-Base interactions energy: -434.498 where: short stacking energy: -161.817 Base-Backbone interact. energy: -3.048 local terms energy: -202.499121 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -39.054 flat angles P-C4'-P energy: -29.795 tors. eta vs tors. theta energy: -42.814 Dist. restrs. and SS energy: -131.400 (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: 316 Temperature: 1.050000 Total energy: -772.699571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.699571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.499571 (E_RNA) where: Base-Base interactions energy: -427.778 where: short stacking energy: -160.849 Base-Backbone interact. energy: -2.974 local terms energy: -208.747876 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -41.538 flat angles P-C4'-P energy: -31.847 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: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -773.113936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.113936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.713936 (E_RNA) where: Base-Base interactions energy: -426.544 where: short stacking energy: -165.161 Base-Backbone interact. energy: -3.013 local terms energy: -212.156744 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: -131.400 (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: 316 Temperature: 1.150000 Total energy: -768.910324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.910324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.510324 (E_RNA) where: Base-Base interactions energy: -426.214 where: short stacking energy: -158.170 Base-Backbone interact. energy: -3.199 local terms energy: -208.096971 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -40.892 flat angles C4'-P-C4' energy: -40.408 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -47.583 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: 7, replica: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -776.408841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.408841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.008841 (E_RNA) where: Base-Base interactions energy: -428.643 where: short stacking energy: -161.914 Base-Backbone interact. energy: -3.294 local terms energy: -213.071200 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -44.563 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -50.851 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: 8, replica: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -771.999433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.999433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.599433 (E_RNA) where: Base-Base interactions energy: -423.389 where: short stacking energy: -167.727 Base-Backbone interact. energy: -2.734 local terms energy: -214.476528 where: bonds (distance) C4'-P energy: -46.156 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -43.173 flat angles P-C4'-P energy: -32.059 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: -131.400 (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: 316 Temperature: 1.300000 Total energy: -754.598252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.598252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.198252 (E_RNA) where: Base-Base interactions energy: -411.058 where: short stacking energy: -156.290 Base-Backbone interact. energy: -3.686 local terms energy: -208.454262 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -43.932 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -43.852 Dist. restrs. and SS energy: -131.400 (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: 316 Temperature: 1.350000 Total energy: -748.511899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.511899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.911899 (E_RNA) where: Base-Base interactions energy: -402.803 where: short stacking energy: -150.316 Base-Backbone interact. energy: -3.876 local terms energy: -212.233062 where: bonds (distance) C4'-P energy: -44.990 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -43.740 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -45.093 Dist. restrs. and SS energy: -129.600 (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: 317 Temperature: 0.900000 Total energy: -784.190405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.190405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.790405 (E_RNA) where: Base-Base interactions energy: -435.146 where: short stacking energy: -171.161 Base-Backbone interact. energy: -1.866 local terms energy: -215.778186 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -44.070 flat angles C4'-P-C4' energy: -41.542 flat angles P-C4'-P energy: -33.694 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: -131.400 (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: 317 Temperature: 0.950000 Total energy: -784.391131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.391131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.991131 (E_RNA) where: Base-Base interactions energy: -433.880 where: short stacking energy: -171.110 Base-Backbone interact. energy: -2.947 local terms energy: -216.164149 where: bonds (distance) C4'-P energy: -48.651 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -43.687 flat angles P-C4'-P energy: -31.967 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: -131.400 (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: 317 Temperature: 1.000000 Total energy: -769.111162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.111162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.911162 (E_RNA) where: Base-Base interactions energy: -418.582 where: short stacking energy: -164.822 Base-Backbone interact. energy: -3.151 local terms energy: -214.177505 where: bonds (distance) C4'-P energy: -46.502 bonds (distance) P-C4' energy: -43.204 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -34.450 tors. eta vs tors. theta energy: -46.483 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: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -779.825580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.825580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.425580 (E_RNA) where: Base-Base interactions energy: -432.020 where: short stacking energy: -163.786 Base-Backbone interact. energy: -2.962 local terms energy: -213.443557 where: bonds (distance) C4'-P energy: -45.783 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -42.371 flat angles P-C4'-P energy: -33.531 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: -131.400 (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: 317 Temperature: 1.100000 Total energy: -780.545179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.545179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.345179 (E_RNA) where: Base-Base interactions energy: -432.784 where: short stacking energy: -165.442 Base-Backbone interact. energy: -2.116 local terms energy: -212.445331 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -43.416 flat angles C4'-P-C4' energy: -45.827 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -760.386167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.386167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.186167 (E_RNA) where: Base-Base interactions energy: -423.947 where: short stacking energy: -164.793 Base-Backbone interact. energy: -2.956 local terms energy: -209.283912 where: bonds (distance) C4'-P energy: -48.179 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -39.670 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -760.013178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.013178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.413178 (E_RNA) where: Base-Base interactions energy: -419.667 where: short stacking energy: -163.957 Base-Backbone interact. energy: -2.755 local terms energy: -207.992035 where: bonds (distance) C4'-P energy: -41.402 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -41.402 flat angles P-C4'-P energy: -34.923 tors. eta vs tors. theta energy: -46.702 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: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -771.564382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.564382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.764382 (E_RNA) where: Base-Base interactions energy: -428.265 where: short stacking energy: -165.231 Base-Backbone interact. energy: -3.301 local terms energy: -212.198664 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -44.637 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -47.220 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: 9, replica: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -746.937053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.937053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.937053 (E_RNA) where: Base-Base interactions energy: -413.584 where: short stacking energy: -157.192 Base-Backbone interact. energy: -3.106 local terms energy: -204.247235 where: bonds (distance) C4'-P energy: -42.341 bonds (distance) P-C4' energy: -42.116 flat angles C4'-P-C4' energy: -42.119 flat angles P-C4'-P energy: -33.160 tors. eta vs tors. theta energy: -44.511 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -753.534980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.534980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.134980 (E_RNA) where: Base-Base interactions energy: -416.993 where: short stacking energy: -155.966 Base-Backbone interact. energy: -3.255 local terms energy: -201.886543 where: bonds (distance) C4'-P energy: -43.013 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -39.091 flat angles P-C4'-P energy: -31.964 tors. eta vs tors. theta energy: -45.387 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: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -787.778189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.778189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.378189 (E_RNA) where: Base-Base interactions energy: -436.516 where: short stacking energy: -165.092 Base-Backbone interact. energy: -3.014 local terms energy: -216.848138 where: bonds (distance) C4'-P energy: -47.335 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -43.995 flat angles P-C4'-P energy: -34.870 tors. eta vs tors. theta energy: -46.842 Dist. restrs. and SS energy: -131.400 (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: 318 Temperature: 0.950000 Total energy: -774.450922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.450922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.850922 (E_RNA) where: Base-Base interactions energy: -426.062 where: short stacking energy: -168.587 Base-Backbone interact. energy: -3.250 local terms energy: -215.539315 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -43.265 flat angles P-C4'-P energy: -35.298 tors. eta vs tors. theta energy: -47.493 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: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -771.689402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.689402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.289402 (E_RNA) where: Base-Base interactions energy: -426.825 where: short stacking energy: -167.611 Base-Backbone interact. energy: -2.656 local terms energy: -210.808849 where: bonds (distance) C4'-P energy: -46.274 bonds (distance) P-C4' energy: -42.576 flat angles C4'-P-C4' energy: -40.378 flat angles P-C4'-P energy: -35.098 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: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -764.897398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.897398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.697398 (E_RNA) where: Base-Base interactions energy: -419.757 where: short stacking energy: -165.776 Base-Backbone interact. energy: -2.838 local terms energy: -209.102627 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -43.269 flat angles C4'-P-C4' energy: -44.079 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -40.796 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: 5, replica: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -752.456733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.456733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.056733 (E_RNA) where: Base-Base interactions energy: -415.967 where: short stacking energy: -154.290 Base-Backbone interact. energy: -2.988 local terms energy: -202.101152 where: bonds (distance) C4'-P energy: -44.731 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -39.032 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -46.971 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: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -767.905029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.905029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.505029 (E_RNA) where: Base-Base interactions energy: -426.617 where: short stacking energy: -162.222 Base-Backbone interact. energy: -2.991 local terms energy: -206.897169 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -39.330 flat angles P-C4'-P energy: -31.841 tors. eta vs tors. theta energy: -46.616 Dist. restrs. and SS energy: -131.400 (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: 318 Temperature: 1.200000 Total energy: -761.658331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.658331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.258331 (E_RNA) where: Base-Base interactions energy: -415.974 where: short stacking energy: -154.251 Base-Backbone interact. energy: -2.970 local terms energy: -211.314624 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -44.024 flat angles P-C4'-P energy: -34.988 tors. eta vs tors. theta energy: -42.309 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: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -755.788678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.788678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.388678 (E_RNA) where: Base-Base interactions energy: -405.953 where: short stacking energy: -156.135 Base-Backbone interact. energy: -3.261 local terms energy: -215.174413 where: bonds (distance) C4'-P energy: -47.885 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -34.395 tors. eta vs tors. theta energy: -44.959 Dist. restrs. and SS energy: -131.400 (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: 318 Temperature: 1.300000 Total energy: -744.423793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.423793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.823793 (E_RNA) where: Base-Base interactions energy: -405.007 where: short stacking energy: -154.037 Base-Backbone interact. energy: -3.099 local terms energy: -206.718242 where: bonds (distance) C4'-P energy: -45.286 bonds (distance) P-C4' energy: -41.749 flat angles C4'-P-C4' energy: -44.426 flat angles P-C4'-P energy: -33.070 tors. eta vs tors. theta energy: -42.187 Dist. restrs. and SS energy: -129.600 (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: 318 Temperature: 1.350000 Total energy: -748.438196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.438196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.638196 (E_RNA) where: Base-Base interactions energy: -409.837 where: short stacking energy: -151.034 Base-Backbone interact. energy: -3.146 local terms energy: -207.655075 where: bonds (distance) C4'-P energy: -45.245 bonds (distance) P-C4' energy: -39.558 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -35.000 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: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -787.044795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.044795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.644795 (E_RNA) where: Base-Base interactions energy: -437.434 where: short stacking energy: -168.439 Base-Backbone interact. energy: -2.962 local terms energy: -215.248690 where: bonds (distance) C4'-P energy: -46.722 bonds (distance) P-C4' energy: -42.150 flat angles C4'-P-C4' energy: -43.381 flat angles P-C4'-P energy: -35.387 tors. eta vs tors. theta energy: -47.609 Dist. restrs. and SS energy: -131.400 (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: 319 Temperature: 0.950000 Total energy: -776.278036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.278036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.278036 (E_RNA) where: Base-Base interactions energy: -439.903 where: short stacking energy: -169.667 Base-Backbone interact. energy: -3.045 local terms energy: -207.330444 where: bonds (distance) C4'-P energy: -43.924 bonds (distance) P-C4' energy: -39.708 flat angles C4'-P-C4' energy: -46.579 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -777.825830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.825830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.425830 (E_RNA) where: Base-Base interactions energy: -432.362 where: short stacking energy: -164.557 Base-Backbone interact. energy: -2.949 local terms energy: -211.114274 where: bonds (distance) C4'-P energy: -44.942 bonds (distance) P-C4' energy: -40.678 flat angles C4'-P-C4' energy: -45.117 flat angles P-C4'-P energy: -34.176 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: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -769.762876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.762876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.362876 (E_RNA) where: Base-Base interactions energy: -422.562 where: short stacking energy: -162.586 Base-Backbone interact. energy: -2.816 local terms energy: -212.983917 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -41.742 flat angles P-C4'-P energy: -33.389 tors. eta vs tors. theta energy: -48.370 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: 5, replica: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -754.892059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.892059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.292059 (E_RNA) where: Base-Base interactions energy: -416.893 where: short stacking energy: -165.813 Base-Backbone interact. energy: -2.764 local terms energy: -205.635076 where: bonds (distance) C4'-P energy: -44.400 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -44.586 flat angles P-C4'-P energy: -30.579 tors. eta vs tors. theta energy: -42.895 Dist. restrs. and SS energy: -129.600 (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: 319 Temperature: 1.150000 Total energy: -760.344071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.344071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.144071 (E_RNA) where: Base-Base interactions energy: -419.746 where: short stacking energy: -159.826 Base-Backbone interact. energy: -2.879 local terms energy: -204.519611 where: bonds (distance) C4'-P energy: -42.921 bonds (distance) P-C4' energy: -41.805 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -31.799 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: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -760.378860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.378860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.978860 (E_RNA) where: Base-Base interactions energy: -422.641 where: short stacking energy: -162.547 Base-Backbone interact. energy: -2.955 local terms energy: -203.383290 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -42.953 flat angles C4'-P-C4' energy: -36.191 flat angles P-C4'-P energy: -32.688 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: 8, replica: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -747.441778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.441778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.241778 (E_RNA) where: Base-Base interactions energy: -401.410 where: short stacking energy: -152.970 Base-Backbone interact. energy: -3.084 local terms energy: -209.747578 where: bonds (distance) C4'-P energy: -43.753 bonds (distance) P-C4' energy: -42.893 flat angles C4'-P-C4' energy: -43.889 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -44.515 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: 9, replica: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -759.254898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.254898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.854898 (E_RNA) where: Base-Base interactions energy: -418.480 where: short stacking energy: -159.678 Base-Backbone interact. energy: -2.999 local terms energy: -206.375114 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -41.496 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -45.884 Dist. restrs. and SS energy: -131.400 (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: 319 Temperature: 1.350000 Total energy: -753.287561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.287561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.887561 (E_RNA) where: Base-Base interactions energy: -412.967 where: short stacking energy: -154.440 Base-Backbone interact. energy: -4.222 local terms energy: -204.698921 where: bonds (distance) C4'-P energy: -44.993 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -42.175 flat angles P-C4'-P energy: -29.263 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: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -783.195450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.195450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.795450 (E_RNA) where: Base-Base interactions energy: -434.664 where: short stacking energy: -173.470 Base-Backbone interact. energy: -2.927 local terms energy: -214.204630 where: bonds (distance) C4'-P energy: -43.819 bonds (distance) P-C4' energy: -42.811 flat angles C4'-P-C4' energy: -42.667 flat angles P-C4'-P energy: -35.052 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: -131.400 (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: 320 Temperature: 0.950000 Total energy: -778.109333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.109333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.909333 (E_RNA) where: Base-Base interactions energy: -429.851 where: short stacking energy: -169.101 Base-Backbone interact. energy: -2.958 local terms energy: -212.100600 where: bonds (distance) C4'-P energy: -47.347 bonds (distance) P-C4' energy: -43.370 flat angles C4'-P-C4' energy: -41.794 flat angles P-C4'-P energy: -31.206 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: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -774.368781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.368781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.968781 (E_RNA) where: Base-Base interactions energy: -433.123 where: short stacking energy: -165.994 Base-Backbone interact. energy: -2.928 local terms energy: -206.918053 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -40.513 flat angles C4'-P-C4' energy: -42.336 flat angles P-C4'-P energy: -32.595 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: 4, replica: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -777.747603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.747603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.747603 (E_RNA) where: Base-Base interactions energy: -431.335 where: short stacking energy: -169.683 Base-Backbone interact. energy: -3.024 local terms energy: -217.388394 where: bonds (distance) C4'-P energy: -45.744 bonds (distance) P-C4' energy: -43.719 flat angles C4'-P-C4' energy: -45.979 flat angles P-C4'-P energy: -34.702 tors. eta vs tors. theta energy: -47.244 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: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -759.485720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.485720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.685720 (E_RNA) where: Base-Base interactions energy: -421.025 where: short stacking energy: -160.326 Base-Backbone interact. energy: -3.884 local terms energy: -206.776280 where: bonds (distance) C4'-P energy: -46.100 bonds (distance) P-C4' energy: -40.651 flat angles C4'-P-C4' energy: -45.507 flat angles P-C4'-P energy: -31.972 tors. eta vs tors. theta energy: -42.547 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: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -771.416259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.416259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.816259 (E_RNA) where: Base-Base interactions energy: -421.573 where: short stacking energy: -163.489 Base-Backbone interact. energy: -3.017 local terms energy: -217.226043 where: bonds (distance) C4'-P energy: -47.754 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -45.263 flat angles P-C4'-P energy: -32.460 tors. eta vs tors. theta energy: -48.334 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: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -761.715600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.715600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.715600 (E_RNA) where: Base-Base interactions energy: -417.789 where: short stacking energy: -165.652 Base-Backbone interact. energy: -2.932 local terms energy: -214.994223 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -42.907 flat angles C4'-P-C4' energy: -47.378 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -753.495854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.495854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.095854 (E_RNA) where: Base-Base interactions energy: -412.665 where: short stacking energy: -155.027 Base-Backbone interact. energy: -3.043 local terms energy: -206.387890 where: bonds (distance) C4'-P energy: -45.447 bonds (distance) P-C4' energy: -44.998 flat angles C4'-P-C4' energy: -40.891 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -42.389 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: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -757.894905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.894905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.894905 (E_RNA) where: Base-Base interactions energy: -420.603 where: short stacking energy: -158.574 Base-Backbone interact. energy: -0.783 local terms energy: -210.508618 where: bonds (distance) C4'-P energy: -44.838 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -42.746 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -46.143 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: 10, replica: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -747.283850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.283850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.483850 (E_RNA) where: Base-Base interactions energy: -407.218 where: short stacking energy: -156.069 Base-Backbone interact. energy: -3.644 local terms energy: -208.622087 where: bonds (distance) C4'-P energy: -46.825 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -41.346 flat angles P-C4'-P energy: -33.977 tors. eta vs tors. theta energy: -42.563 Dist. restrs. and SS energy: -127.800 (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: 321 Temperature: 0.900000 Total energy: -787.198543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.198543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.998543 (E_RNA) where: Base-Base interactions energy: -437.626 where: short stacking energy: -172.121 Base-Backbone interact. energy: -1.745 local terms energy: -214.627095 where: bonds (distance) C4'-P energy: -45.274 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -44.281 flat angles P-C4'-P energy: -32.145 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: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -780.238877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.238877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.838877 (E_RNA) where: Base-Base interactions energy: -431.369 where: short stacking energy: -167.721 Base-Backbone interact. energy: -4.414 local terms energy: -213.055542 where: bonds (distance) C4'-P energy: -43.378 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -44.383 flat angles P-C4'-P energy: -33.966 tors. eta vs tors. theta energy: -46.614 Dist. restrs. and SS energy: -131.400 (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: 321 Temperature: 1.000000 Total energy: -783.253057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.253057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.053057 (E_RNA) where: Base-Base interactions energy: -424.411 where: short stacking energy: -166.721 Base-Backbone interact. energy: -3.813 local terms energy: -221.829032 where: bonds (distance) C4'-P energy: -47.062 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -43.361 flat angles P-C4'-P energy: -36.932 tors. eta vs tors. theta energy: -49.043 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: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -768.679343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.679343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.879343 (E_RNA) where: Base-Base interactions energy: -426.775 where: short stacking energy: -170.308 Base-Backbone interact. energy: -2.086 local terms energy: -212.018882 where: bonds (distance) C4'-P energy: -43.874 bonds (distance) P-C4' energy: -41.095 flat angles C4'-P-C4' energy: -46.511 flat angles P-C4'-P energy: -34.218 tors. eta vs tors. theta energy: -46.321 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: 5, replica: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -783.276565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.276565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.076565 (E_RNA) where: Base-Base interactions energy: -429.592 where: short stacking energy: -167.891 Base-Backbone interact. energy: -2.975 local terms energy: -217.509099 where: bonds (distance) C4'-P energy: -46.792 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -46.241 flat angles P-C4'-P energy: -33.523 tors. eta vs tors. theta energy: -48.221 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: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -752.542407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.542407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.742407 (E_RNA) where: Base-Base interactions energy: -410.826 where: short stacking energy: -155.304 Base-Backbone interact. energy: -2.933 local terms energy: -210.983801 where: bonds (distance) C4'-P energy: -44.950 bonds (distance) P-C4' energy: -41.782 flat angles C4'-P-C4' energy: -45.034 flat angles P-C4'-P energy: -32.098 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: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -769.316567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.316567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.716567 (E_RNA) where: Base-Base interactions energy: -420.731 where: short stacking energy: -161.759 Base-Backbone interact. energy: -3.144 local terms energy: -215.842242 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -43.603 flat angles C4'-P-C4' energy: -42.980 flat angles P-C4'-P energy: -35.526 tors. eta vs tors. theta energy: -46.461 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -767.108705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.108705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.708705 (E_RNA) where: Base-Base interactions energy: -423.879 where: short stacking energy: -164.611 Base-Backbone interact. energy: -3.836 local terms energy: -207.992717 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -45.354 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -48.722 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: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -761.252529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.252529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.652529 (E_RNA) where: Base-Base interactions energy: -416.702 where: short stacking energy: -153.363 Base-Backbone interact. energy: -2.830 local terms energy: -212.120584 where: bonds (distance) C4'-P energy: -46.003 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -46.571 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: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -753.674211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.674211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.074211 (E_RNA) where: Base-Base interactions energy: -412.485 where: short stacking energy: -162.808 Base-Backbone interact. energy: -3.200 local terms energy: -208.389402 where: bonds (distance) C4'-P energy: -44.114 bonds (distance) P-C4' energy: -42.130 flat angles C4'-P-C4' energy: -44.111 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -44.987 Dist. restrs. and SS energy: -129.600 (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: 322 Temperature: 0.900000 Total energy: -781.505896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.505896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.105896 (E_RNA) where: Base-Base interactions energy: -429.091 where: short stacking energy: -167.529 Base-Backbone interact. energy: -3.455 local terms energy: -217.560053 where: bonds (distance) C4'-P energy: -48.072 bonds (distance) P-C4' energy: -44.136 flat angles C4'-P-C4' energy: -43.942 flat angles P-C4'-P energy: -34.644 tors. eta vs tors. theta energy: -46.765 Dist. restrs. and SS energy: -131.400 (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: 322 Temperature: 0.950000 Total energy: -781.635388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.635388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.435388 (E_RNA) where: Base-Base interactions energy: -432.947 where: short stacking energy: -167.668 Base-Backbone interact. energy: -2.912 local terms energy: -212.577042 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -43.348 flat angles P-C4'-P energy: -34.832 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: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -778.984508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.984508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.584508 (E_RNA) where: Base-Base interactions energy: -427.589 where: short stacking energy: -165.761 Base-Backbone interact. energy: -3.060 local terms energy: -216.935574 where: bonds (distance) C4'-P energy: -47.351 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -42.658 flat angles P-C4'-P energy: -34.696 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: -131.400 (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: 322 Temperature: 1.050000 Total energy: -764.925533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.925533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.725533 (E_RNA) where: Base-Base interactions energy: -428.183 where: short stacking energy: -167.364 Base-Backbone interact. energy: -3.044 local terms energy: -209.498490 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -45.183 flat angles C4'-P-C4' energy: -41.712 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -46.524 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -761.558017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.558017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.758017 (E_RNA) where: Base-Base interactions energy: -424.320 where: short stacking energy: -167.025 Base-Backbone interact. energy: -3.165 local terms energy: -206.272750 where: bonds (distance) C4'-P energy: -44.743 bonds (distance) P-C4' energy: -43.145 flat angles C4'-P-C4' energy: -39.532 flat angles P-C4'-P energy: -30.660 tors. eta vs tors. theta energy: -48.192 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: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -769.006652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.006652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.606652 (E_RNA) where: Base-Base interactions energy: -422.028 where: short stacking energy: -160.397 Base-Backbone interact. energy: -3.118 local terms energy: -212.460289 where: bonds (distance) C4'-P energy: -47.368 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -41.196 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -45.799 Dist. restrs. and SS energy: -131.400 (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: 322 Temperature: 1.200000 Total energy: -769.670504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.670504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.270504 (E_RNA) where: Base-Base interactions energy: -429.112 where: short stacking energy: -168.573 Base-Backbone interact. energy: -3.367 local terms energy: -205.791364 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -42.340 flat angles C4'-P-C4' energy: -38.546 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -48.188 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: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -758.611910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.611910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.611910 (E_RNA) where: Base-Base interactions energy: -419.949 where: short stacking energy: -157.178 Base-Backbone interact. energy: -2.003 local terms energy: -210.659209 where: bonds (distance) C4'-P energy: -46.594 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -42.557 flat angles P-C4'-P energy: -31.751 tors. eta vs tors. theta energy: -46.514 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -742.537661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.537661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.537661 (E_RNA) where: Base-Base interactions energy: -406.469 where: short stacking energy: -157.288 Base-Backbone interact. energy: -3.135 local terms energy: -206.933516 where: bonds (distance) C4'-P energy: -39.858 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -42.915 flat angles P-C4'-P energy: -33.072 tors. eta vs tors. theta energy: -46.602 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -759.134386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.134386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.934386 (E_RNA) where: Base-Base interactions energy: -416.738 where: short stacking energy: -156.853 Base-Backbone interact. energy: -3.015 local terms energy: -206.181387 where: bonds (distance) C4'-P energy: -42.614 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -38.905 flat angles P-C4'-P energy: -35.251 tors. eta vs tors. theta energy: -44.890 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: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -782.636982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.636982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.236982 (E_RNA) where: Base-Base interactions energy: -434.927 where: short stacking energy: -169.701 Base-Backbone interact. energy: -2.483 local terms energy: -213.826437 where: bonds (distance) C4'-P energy: -45.924 bonds (distance) P-C4' energy: -44.930 flat angles C4'-P-C4' energy: -42.083 flat angles P-C4'-P energy: -34.256 tors. eta vs tors. theta energy: -46.634 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: 2, replica: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -784.097958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.097958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.697958 (E_RNA) where: Base-Base interactions energy: -441.421 where: short stacking energy: -169.706 Base-Backbone interact. energy: -3.207 local terms energy: -208.069593 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -37.704 flat angles P-C4'-P energy: -31.980 tors. eta vs tors. theta energy: -48.796 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: 3, replica: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -775.548838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.548838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.348838 (E_RNA) where: Base-Base interactions energy: -432.638 where: short stacking energy: -165.340 Base-Backbone interact. energy: -3.678 local terms energy: -206.033077 where: bonds (distance) C4'-P energy: -45.956 bonds (distance) P-C4' energy: -41.858 flat angles C4'-P-C4' energy: -41.008 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -45.607 Dist. restrs. and SS energy: -133.200 (S_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: 323 Temperature: 1.050000 Total energy: -770.573487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.573487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.573487 (E_RNA) where: Base-Base interactions energy: -431.836 where: short stacking energy: -168.365 Base-Backbone interact. energy: -3.013 local terms energy: -209.725335 where: bonds (distance) C4'-P energy: -45.177 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -30.670 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -767.209936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.209936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.409936 (E_RNA) where: Base-Base interactions energy: -423.505 where: short stacking energy: -166.277 Base-Backbone interact. energy: -3.223 local terms energy: -212.681460 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -45.560 flat angles P-C4'-P energy: -35.087 tors. eta vs tors. theta energy: -45.035 Dist. restrs. and SS energy: -127.800 (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: 323 Temperature: 1.150000 Total energy: -763.813317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.813317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.213317 (E_RNA) where: Base-Base interactions energy: -426.598 where: short stacking energy: -169.446 Base-Backbone interact. energy: -3.002 local terms energy: -204.612983 where: bonds (distance) C4'-P energy: -44.789 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -41.132 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: -129.600 (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: 323 Temperature: 1.200000 Total energy: -761.620215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.620215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.820215 (E_RNA) where: Base-Base interactions energy: -429.349 where: short stacking energy: -165.040 Base-Backbone interact. energy: -0.907 local terms energy: -203.564183 where: bonds (distance) C4'-P energy: -47.166 bonds (distance) P-C4' energy: -41.136 flat angles C4'-P-C4' energy: -37.684 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -48.001 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: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -754.204992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.204992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.804992 (E_RNA) where: Base-Base interactions energy: -409.651 where: short stacking energy: -161.556 Base-Backbone interact. energy: -3.242 local terms energy: -209.912952 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -42.714 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -46.985 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: 323 Temperature: 1.300000 Total energy: -760.472689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.472689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.672689 (E_RNA) where: Base-Base interactions energy: -412.379 where: short stacking energy: -160.594 Base-Backbone interact. energy: -3.077 local terms energy: -217.216995 where: bonds (distance) C4'-P energy: -48.056 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -45.388 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -46.781 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: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -745.956461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.956461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.356461 (E_RNA) where: Base-Base interactions energy: -415.263 where: short stacking energy: -161.496 Base-Backbone interact. energy: -3.092 local terms energy: -198.000901 where: bonds (distance) C4'-P energy: -43.402 bonds (distance) P-C4' energy: -39.171 flat angles C4'-P-C4' energy: -40.981 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -45.410 Dist. restrs. and SS energy: -129.600 (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: 324 Temperature: 0.900000 Total energy: -790.214370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.214370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.814370 (E_RNA) where: Base-Base interactions energy: -434.078 where: short stacking energy: -169.426 Base-Backbone interact. energy: -4.460 local terms energy: -220.276276 where: bonds (distance) C4'-P energy: -46.184 bonds (distance) P-C4' energy: -44.679 flat angles C4'-P-C4' energy: -43.909 flat angles P-C4'-P energy: -36.441 tors. eta vs tors. theta energy: -49.064 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: 2, replica: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -783.137577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.137577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.737577 (E_RNA) where: Base-Base interactions energy: -432.066 where: short stacking energy: -170.823 Base-Backbone interact. energy: -3.140 local terms energy: -216.530854 where: bonds (distance) C4'-P energy: -48.151 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -43.477 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: -131.400 (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: 324 Temperature: 1.000000 Total energy: -772.496359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.496359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.896359 (E_RNA) where: Base-Base interactions energy: -423.535 where: short stacking energy: -171.429 Base-Backbone interact. energy: -3.691 local terms energy: -215.670078 where: bonds (distance) C4'-P energy: -44.608 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -43.897 flat angles P-C4'-P energy: -34.309 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: -129.600 (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: 324 Temperature: 1.050000 Total energy: -765.189251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.189251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.789251 (E_RNA) where: Base-Base interactions energy: -422.172 where: short stacking energy: -157.566 Base-Backbone interact. energy: -3.485 local terms energy: -208.133149 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -42.930 flat angles C4'-P-C4' energy: -43.469 flat angles P-C4'-P energy: -34.142 tors. eta vs tors. theta energy: -42.240 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: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -763.195590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.195590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.395590 (E_RNA) where: Base-Base interactions energy: -422.506 where: short stacking energy: -159.456 Base-Backbone interact. energy: -3.453 local terms energy: -209.436754 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -40.363 flat angles C4'-P-C4' energy: -41.250 flat angles P-C4'-P energy: -34.908 tors. eta vs tors. theta energy: -45.634 Dist. restrs. and SS energy: -127.800 (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: 324 Temperature: 1.150000 Total energy: -759.481768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.481768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.081768 (E_RNA) where: Base-Base interactions energy: -420.591 where: short stacking energy: -160.385 Base-Backbone interact. energy: -3.069 local terms energy: -204.422193 where: bonds (distance) C4'-P energy: -42.757 bonds (distance) P-C4' energy: -44.048 flat angles C4'-P-C4' energy: -41.028 flat angles P-C4'-P energy: -32.855 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: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -757.089574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.089574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.689574 (E_RNA) where: Base-Base interactions energy: -413.470 where: short stacking energy: -153.235 Base-Backbone interact. energy: -3.444 local terms energy: -208.775452 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -43.387 flat angles C4'-P-C4' energy: -44.605 flat angles P-C4'-P energy: -32.124 tors. eta vs tors. theta energy: -44.802 Dist. restrs. and SS energy: -131.400 (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: 324 Temperature: 1.250000 Total energy: -767.333535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.333535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.933535 (E_RNA) where: Base-Base interactions energy: -419.160 where: short stacking energy: -154.475 Base-Backbone interact. energy: -1.689 local terms energy: -215.084367 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -43.654 flat angles C4'-P-C4' energy: -45.776 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -46.483 Dist. restrs. and SS energy: -131.400 (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: 324 Temperature: 1.300000 Total energy: -747.059974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.059974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.259974 (E_RNA) where: Base-Base interactions energy: -407.079 where: short stacking energy: -162.298 Base-Backbone interact. energy: -2.970 local terms energy: -209.210935 where: bonds (distance) C4'-P energy: -43.741 bonds (distance) P-C4' energy: -45.169 flat angles C4'-P-C4' energy: -40.920 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: -127.800 (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: -752.243154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.243154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.043154 (E_RNA) where: Base-Base interactions energy: -411.893 where: short stacking energy: -157.273 Base-Backbone interact. energy: -2.942 local terms energy: -204.208484 where: bonds (distance) C4'-P energy: -44.350 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -37.241 flat angles P-C4'-P energy: -33.142 tors. eta vs tors. theta energy: -45.723 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: 1, replica: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -789.458158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.458158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.058158 (E_RNA) where: Base-Base interactions energy: -440.895 where: short stacking energy: -167.488 Base-Backbone interact. energy: -2.964 local terms energy: -214.199427 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -41.121 flat angles C4'-P-C4' energy: -44.142 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -46.668 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: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -784.068335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.068335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.668335 (E_RNA) where: Base-Base interactions energy: -432.974 where: short stacking energy: -170.078 Base-Backbone interact. energy: -3.223 local terms energy: -216.471484 where: bonds (distance) C4'-P energy: -42.003 bonds (distance) P-C4' energy: -45.474 flat angles C4'-P-C4' energy: -46.166 flat angles P-C4'-P energy: -33.432 tors. eta vs tors. theta energy: -49.397 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: 3, replica: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -772.739002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.739002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.539002 (E_RNA) where: Base-Base interactions energy: -423.436 where: short stacking energy: -160.459 Base-Backbone interact. energy: -2.764 local terms energy: -213.339851 where: bonds (distance) C4'-P energy: -46.568 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -43.268 flat angles P-C4'-P energy: -34.403 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: 4, replica: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -775.971437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.971437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.771437 (E_RNA) where: Base-Base interactions energy: -430.482 where: short stacking energy: -169.308 Base-Backbone interact. energy: -2.780 local terms energy: -209.509523 where: bonds (distance) C4'-P energy: -46.014 bonds (distance) P-C4' energy: -43.279 flat angles C4'-P-C4' energy: -43.045 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -44.564 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: 5, replica: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -763.821302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.821302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.421302 (E_RNA) where: Base-Base interactions energy: -418.319 where: short stacking energy: -157.110 Base-Backbone interact. energy: -2.476 local terms energy: -211.626449 where: bonds (distance) C4'-P energy: -45.497 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -42.406 flat angles P-C4'-P energy: -33.234 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: -131.400 (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: 325 Temperature: 1.150000 Total energy: -761.207836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.207836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.607836 (E_RNA) where: Base-Base interactions energy: -420.853 where: short stacking energy: -159.216 Base-Backbone interact. energy: -3.166 local terms energy: -207.589615 where: bonds (distance) C4'-P energy: -45.630 bonds (distance) P-C4' energy: -41.577 flat angles C4'-P-C4' energy: -42.312 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -47.032 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: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -757.521392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.521392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.121392 (E_RNA) where: Base-Base interactions energy: -416.628 where: short stacking energy: -159.017 Base-Backbone interact. energy: -2.948 local terms energy: -206.544737 where: bonds (distance) C4'-P energy: -45.070 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -43.599 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: -131.400 (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: 325 Temperature: 1.250000 Total energy: -766.385709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.385709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.185709 (E_RNA) where: Base-Base interactions energy: -424.478 where: short stacking energy: -162.851 Base-Backbone interact. energy: -3.030 local terms energy: -205.677829 where: bonds (distance) C4'-P energy: -46.358 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -46.088 Dist. restrs. and SS energy: -133.200 (S_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: 325 Temperature: 1.300000 Total energy: -741.646256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.646256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.046256 (E_RNA) where: Base-Base interactions energy: -403.384 where: short stacking energy: -164.067 Base-Backbone interact. energy: -2.878 local terms energy: -205.784527 where: bonds (distance) C4'-P energy: -48.121 bonds (distance) P-C4' energy: -43.598 flat angles C4'-P-C4' energy: -39.281 flat angles P-C4'-P energy: -31.407 tors. eta vs tors. theta energy: -43.377 Dist. restrs. and SS energy: -129.600 (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: 325 Temperature: 1.350000 Total energy: -754.404846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.404846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.004846 (E_RNA) where: Base-Base interactions energy: -414.979 where: short stacking energy: -162.895 Base-Backbone interact. energy: -3.068 local terms energy: -204.957552 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -38.531 flat angles P-C4'-P energy: -35.612 tors. eta vs tors. theta energy: -44.814 Dist. restrs. and SS energy: -131.400 (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: 326 Temperature: 0.900000 Total energy: -785.634423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.634423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.434423 (E_RNA) where: Base-Base interactions energy: -434.337 where: short stacking energy: -167.774 Base-Backbone interact. energy: -3.081 local terms energy: -215.015707 where: bonds (distance) C4'-P energy: -47.086 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -39.936 flat angles P-C4'-P energy: -36.694 tors. eta vs tors. theta energy: -46.387 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: 2, replica: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -786.275322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.275322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.875322 (E_RNA) where: Base-Base interactions energy: -432.997 where: short stacking energy: -164.832 Base-Backbone interact. energy: -3.045 local terms energy: -218.833837 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -44.027 flat angles C4'-P-C4' energy: -45.545 flat angles P-C4'-P energy: -33.365 tors. eta vs tors. theta energy: -48.801 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: 3, replica: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -780.458721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.458721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.058721 (E_RNA) where: Base-Base interactions energy: -431.385 where: short stacking energy: -169.250 Base-Backbone interact. energy: -3.273 local terms energy: -214.400025 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -42.360 flat angles C4'-P-C4' energy: -40.667 flat angles P-C4'-P energy: -34.339 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: -131.400 (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: 326 Temperature: 1.050000 Total energy: -774.433742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.433742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.233742 (E_RNA) where: Base-Base interactions energy: -425.251 where: short stacking energy: -166.857 Base-Backbone interact. energy: -3.001 local terms energy: -212.981430 where: bonds (distance) C4'-P energy: -47.493 bonds (distance) P-C4' energy: -40.925 flat angles C4'-P-C4' energy: -43.201 flat angles P-C4'-P energy: -34.214 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: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -774.100203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.100203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.700203 (E_RNA) where: Base-Base interactions energy: -431.105 where: short stacking energy: -164.135 Base-Backbone interact. energy: -0.539 local terms energy: -211.055515 where: bonds (distance) C4'-P energy: -44.250 bonds (distance) P-C4' energy: -42.693 flat angles C4'-P-C4' energy: -42.751 flat angles P-C4'-P energy: -34.339 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: -131.400 (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: 326 Temperature: 1.150000 Total energy: -759.566091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.566091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.166091 (E_RNA) where: Base-Base interactions energy: -417.910 where: short stacking energy: -161.115 Base-Backbone interact. energy: -3.811 local terms energy: -206.445083 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -40.713 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -46.761 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: 7, replica: 2 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -769.439208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.439208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.039208 (E_RNA) where: Base-Base interactions energy: -423.455 where: short stacking energy: -157.818 Base-Backbone interact. energy: -2.903 local terms energy: -211.681439 where: bonds (distance) C4'-P energy: -46.698 bonds (distance) P-C4' energy: -40.161 flat angles C4'-P-C4' energy: -45.519 flat angles P-C4'-P energy: -34.826 tors. eta vs tors. theta energy: -44.476 Dist. restrs. and SS energy: -131.400 (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: 326 Temperature: 1.250000 Total energy: -759.169235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.169235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.969235 (E_RNA) where: Base-Base interactions energy: -411.483 where: short stacking energy: -154.672 Base-Backbone interact. energy: -2.985 local terms energy: -211.500661 where: bonds (distance) C4'-P energy: -47.210 bonds (distance) P-C4' energy: -41.379 flat angles C4'-P-C4' energy: -44.077 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -44.996 Dist. restrs. and SS energy: -133.200 (S_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: -733.984198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.984198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.984198 (E_RNA) where: Base-Base interactions energy: -404.257 where: short stacking energy: -152.966 Base-Backbone interact. energy: -1.444 local terms energy: -202.283103 where: bonds (distance) C4'-P energy: -45.889 bonds (distance) P-C4' energy: -45.452 flat angles C4'-P-C4' energy: -41.155 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -38.805 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -755.008313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.008313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.608313 (E_RNA) where: Base-Base interactions energy: -412.269 where: short stacking energy: -158.543 Base-Backbone interact. energy: -2.969 local terms energy: -208.370259 where: bonds (distance) C4'-P energy: -44.101 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -38.310 flat angles P-C4'-P energy: -34.119 tors. eta vs tors. theta energy: -46.854 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: 1, replica: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -792.372647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.372647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.972647 (E_RNA) where: Base-Base interactions energy: -441.522 where: short stacking energy: -173.553 Base-Backbone interact. energy: -4.059 local terms energy: -215.391944 where: bonds (distance) C4'-P energy: -44.979 bonds (distance) P-C4' energy: -43.220 flat angles C4'-P-C4' energy: -44.435 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: -131.400 (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: 327 Temperature: 0.950000 Total energy: -776.236264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.236264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.836264 (E_RNA) where: Base-Base interactions energy: -425.774 where: short stacking energy: -165.322 Base-Backbone interact. energy: -4.883 local terms energy: -214.179565 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -40.716 flat angles C4'-P-C4' energy: -44.477 flat angles P-C4'-P energy: -34.530 tors. eta vs tors. theta energy: -48.045 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: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -769.612380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.612380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.412380 (E_RNA) where: Base-Base interactions energy: -420.750 where: short stacking energy: -157.875 Base-Backbone interact. energy: -3.027 local terms energy: -212.635008 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -42.781 flat angles C4'-P-C4' energy: -44.691 flat angles P-C4'-P energy: -33.403 tors. eta vs tors. theta energy: -47.584 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: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -767.220949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.220949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.420949 (E_RNA) where: Base-Base interactions energy: -427.313 where: short stacking energy: -169.453 Base-Backbone interact. energy: -2.864 local terms energy: -209.244405 where: bonds (distance) C4'-P energy: -44.623 bonds (distance) P-C4' energy: -42.226 flat angles C4'-P-C4' energy: -44.159 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -46.856 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: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -767.261994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.261994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.061994 (E_RNA) where: Base-Base interactions energy: -421.089 where: short stacking energy: -169.162 Base-Backbone interact. energy: -2.966 local terms energy: -210.006978 where: bonds (distance) C4'-P energy: -44.631 bonds (distance) P-C4' energy: -44.241 flat angles C4'-P-C4' energy: -40.654 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: -46.714 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: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -770.509039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.509039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.109039 (E_RNA) where: Base-Base interactions energy: -419.612 where: short stacking energy: -161.856 Base-Backbone interact. energy: -5.129 local terms energy: -214.368289 where: bonds (distance) C4'-P energy: -48.862 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -41.807 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -50.729 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: 7, replica: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -754.961261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.961261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.161261 (E_RNA) where: Base-Base interactions energy: -412.496 where: short stacking energy: -164.969 Base-Backbone interact. energy: -3.148 local terms energy: -211.517156 where: bonds (distance) C4'-P energy: -45.952 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -43.906 flat angles P-C4'-P energy: -30.575 tors. eta vs tors. theta energy: -45.847 Dist. restrs. and SS energy: -127.800 (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: -750.890786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.890786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.490786 (E_RNA) where: Base-Base interactions energy: -413.228 where: short stacking energy: -160.834 Base-Backbone interact. energy: -3.783 local terms energy: -202.479763 where: bonds (distance) C4'-P energy: -42.608 bonds (distance) P-C4' energy: -39.207 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -35.339 tors. eta vs tors. theta energy: -43.554 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: 327 Temperature: 1.300000 Total energy: -751.798899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.798899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.998899 (E_RNA) where: Base-Base interactions energy: -418.816 where: short stacking energy: -169.520 Base-Backbone interact. energy: -3.679 local terms energy: -201.503185 where: bonds (distance) C4'-P energy: -37.258 bonds (distance) P-C4' energy: -40.799 flat angles C4'-P-C4' energy: -44.061 flat angles P-C4'-P energy: -31.738 tors. eta vs tors. theta energy: -47.647 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: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -755.134675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.134675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.134675 (E_RNA) where: Base-Base interactions energy: -420.892 where: short stacking energy: -169.688 Base-Backbone interact. energy: -3.540 local terms energy: -204.702784 where: bonds (distance) C4'-P energy: -41.903 bonds (distance) P-C4' energy: -41.897 flat angles C4'-P-C4' energy: -44.950 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -45.534 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -787.072197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.072197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.672197 (E_RNA) where: Base-Base interactions energy: -440.258 where: short stacking energy: -171.255 Base-Backbone interact. energy: -3.270 local terms energy: -212.145064 where: bonds (distance) C4'-P energy: -43.266 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -33.962 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: -131.400 (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: 328 Temperature: 0.950000 Total energy: -779.736072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.736072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.336072 (E_RNA) where: Base-Base interactions energy: -439.931 where: short stacking energy: -167.822 Base-Backbone interact. energy: -3.367 local terms energy: -205.037707 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -39.957 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -47.769 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: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -769.046710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.046710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.246710 (E_RNA) where: Base-Base interactions energy: -423.583 where: short stacking energy: -167.228 Base-Backbone interact. energy: -2.924 local terms energy: -214.739622 where: bonds (distance) C4'-P energy: -44.644 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -46.924 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -48.532 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: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -775.357907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.357907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.957907 (E_RNA) where: Base-Base interactions energy: -432.674 where: short stacking energy: -167.931 Base-Backbone interact. energy: -3.292 local terms energy: -207.991683 where: bonds (distance) C4'-P energy: -47.252 bonds (distance) P-C4' energy: -42.052 flat angles C4'-P-C4' energy: -42.478 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -44.190 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: 5, replica: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -776.966614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.966614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.566614 (E_RNA) where: Base-Base interactions energy: -432.965 where: short stacking energy: -165.414 Base-Backbone interact. energy: -2.976 local terms energy: -209.624986 where: bonds (distance) C4'-P energy: -44.789 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -41.656 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: -131.400 (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: 328 Temperature: 1.150000 Total energy: -771.255994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.255994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.855994 (E_RNA) where: Base-Base interactions energy: -427.049 where: short stacking energy: -161.791 Base-Backbone interact. energy: -3.392 local terms energy: -209.414701 where: bonds (distance) C4'-P energy: -45.410 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -44.622 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -46.417 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: 7, replica: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -758.276090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.276090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.876090 (E_RNA) where: Base-Base interactions energy: -414.743 where: short stacking energy: -162.551 Base-Backbone interact. energy: -3.851 local terms energy: -208.281444 where: bonds (distance) C4'-P energy: -40.524 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -40.328 flat angles P-C4'-P energy: -33.713 tors. eta vs tors. theta energy: -47.795 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: 8, replica: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -741.047594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.047594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.847594 (E_RNA) where: Base-Base interactions energy: -399.252 where: short stacking energy: -144.215 Base-Backbone interact. energy: -2.913 local terms energy: -205.682376 where: bonds (distance) C4'-P energy: -45.108 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -42.990 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -43.242 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: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -744.188511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.188511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.988511 (E_RNA) where: Base-Base interactions energy: -402.130 where: short stacking energy: -159.848 Base-Backbone interact. energy: -2.847 local terms energy: -206.011568 where: bonds (distance) C4'-P energy: -40.422 bonds (distance) P-C4' energy: -40.517 flat angles C4'-P-C4' energy: -44.081 flat angles P-C4'-P energy: -33.067 tors. eta vs tors. theta energy: -47.926 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: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -765.612182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.612182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.212182 (E_RNA) where: Base-Base interactions energy: -421.960 where: short stacking energy: -160.233 Base-Backbone interact. energy: -3.027 local terms energy: -209.225599 where: bonds (distance) C4'-P energy: -44.531 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -44.779 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: -131.400 (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: 329 Temperature: 0.900000 Total energy: -791.923560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.923560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.523560 (E_RNA) where: Base-Base interactions energy: -439.450 where: short stacking energy: -172.696 Base-Backbone interact. energy: -3.061 local terms energy: -218.011706 where: bonds (distance) C4'-P energy: -46.510 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -44.088 flat angles P-C4'-P energy: -33.947 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: -131.400 (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: 329 Temperature: 0.950000 Total energy: -776.409711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.409711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.209711 (E_RNA) where: Base-Base interactions energy: -429.765 where: short stacking energy: -156.499 Base-Backbone interact. energy: -3.027 local terms energy: -210.417588 where: bonds (distance) C4'-P energy: -47.431 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -43.300 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -46.115 Dist. restrs. and SS energy: -133.200 (S_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: 329 Temperature: 1.000000 Total energy: -779.370119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.370119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.970119 (E_RNA) where: Base-Base interactions energy: -430.028 where: short stacking energy: -165.459 Base-Backbone interact. energy: -2.536 local terms energy: -215.405295 where: bonds (distance) C4'-P energy: -46.793 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -46.091 flat angles P-C4'-P energy: -33.529 tors. eta vs tors. theta energy: -44.932 Dist. restrs. and SS energy: -131.400 (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: 329 Temperature: 1.050000 Total energy: -777.628738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.628738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.228738 (E_RNA) where: Base-Base interactions energy: -430.729 where: short stacking energy: -166.488 Base-Backbone interact. energy: -2.928 local terms energy: -212.572024 where: bonds (distance) C4'-P energy: -47.307 bonds (distance) P-C4' energy: -41.746 flat angles C4'-P-C4' energy: -41.873 flat angles P-C4'-P energy: -34.987 tors. eta vs tors. theta energy: -46.659 Dist. restrs. and SS energy: -131.400 (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: 329 Temperature: 1.100000 Total energy: -769.527837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.527837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.127837 (E_RNA) where: Base-Base interactions energy: -427.227 where: short stacking energy: -165.156 Base-Backbone interact. energy: -3.139 local terms energy: -207.762199 where: bonds (distance) C4'-P energy: -45.026 bonds (distance) P-C4' energy: -38.652 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -34.018 tors. eta vs tors. theta energy: -46.500 Dist. restrs. and SS energy: -131.400 (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: 329 Temperature: 1.150000 Total energy: -769.023839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.023839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.023839 (E_RNA) where: Base-Base interactions energy: -426.526 where: short stacking energy: -160.850 Base-Backbone interact. energy: -3.034 local terms energy: -213.463224 where: bonds (distance) C4'-P energy: -48.589 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -32.369 tors. eta vs tors. theta energy: -45.967 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -758.836542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.836542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.436542 (E_RNA) where: Base-Base interactions energy: -416.556 where: short stacking energy: -165.531 Base-Backbone interact. energy: -3.781 local terms energy: -207.099915 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -39.397 flat angles C4'-P-C4' energy: -43.298 flat angles P-C4'-P energy: -34.132 tors. eta vs tors. theta energy: -45.795 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: 8, replica: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -753.004402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.004402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.604402 (E_RNA) where: Base-Base interactions energy: -422.362 where: short stacking energy: -163.598 Base-Backbone interact. energy: -3.072 local terms energy: -196.171307 where: bonds (distance) C4'-P energy: -38.532 bonds (distance) P-C4' energy: -43.129 flat angles C4'-P-C4' energy: -38.809 flat angles P-C4'-P energy: -32.662 tors. eta vs tors. theta energy: -43.039 Dist. restrs. and SS energy: -131.400 (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: 329 Temperature: 1.300000 Total energy: -754.961998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.961998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.961998 (E_RNA) where: Base-Base interactions energy: -420.615 where: short stacking energy: -161.889 Base-Backbone interact. energy: -3.115 local terms energy: -205.232384 where: bonds (distance) C4'-P energy: -44.541 bonds (distance) P-C4' energy: -43.007 flat angles C4'-P-C4' energy: -40.907 flat angles P-C4'-P energy: -32.334 tors. eta vs tors. theta energy: -44.444 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -751.703917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.703917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.303917 (E_RNA) where: Base-Base interactions energy: -410.384 where: short stacking energy: -155.703 Base-Backbone interact. energy: -3.485 local terms energy: -206.434660 where: bonds (distance) C4'-P energy: -41.407 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -34.518 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: 1, replica: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -790.359701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.359701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.159701 (E_RNA) where: Base-Base interactions energy: -441.492 where: short stacking energy: -171.786 Base-Backbone interact. energy: -2.965 local terms energy: -212.702348 where: bonds (distance) C4'-P energy: -45.595 bonds (distance) P-C4' energy: -42.333 flat angles C4'-P-C4' energy: -44.854 flat angles P-C4'-P energy: -32.535 tors. eta vs tors. theta energy: -47.387 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: 2, replica: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -778.326200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.326200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.126200 (E_RNA) where: Base-Base interactions energy: -429.395 where: short stacking energy: -165.826 Base-Backbone interact. energy: -3.031 local terms energy: -212.699278 where: bonds (distance) C4'-P energy: -45.661 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -44.161 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -777.168974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.168974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.968974 (E_RNA) where: Base-Base interactions energy: -430.907 where: short stacking energy: -166.734 Base-Backbone interact. energy: -2.963 local terms energy: -210.099308 where: bonds (distance) C4'-P energy: -45.533 bonds (distance) P-C4' energy: -43.598 flat angles C4'-P-C4' energy: -41.576 flat angles P-C4'-P energy: -31.982 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: -133.200 (S_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: 330 Temperature: 1.050000 Total energy: -776.528026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.528026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.328026 (E_RNA) where: Base-Base interactions energy: -433.969 where: short stacking energy: -170.195 Base-Backbone interact. energy: -3.128 local terms energy: -206.231541 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -39.836 flat angles C4'-P-C4' energy: -43.276 flat angles P-C4'-P energy: -34.373 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: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -771.434425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.434425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.234425 (E_RNA) where: Base-Base interactions energy: -427.407 where: short stacking energy: -157.418 Base-Backbone interact. energy: -3.099 local terms energy: -207.728280 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -42.413 flat angles P-C4'-P energy: -30.439 tors. eta vs tors. theta energy: -48.243 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: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -768.312632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.312632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.712632 (E_RNA) where: Base-Base interactions energy: -425.879 where: short stacking energy: -166.417 Base-Backbone interact. energy: -2.981 local terms energy: -209.852568 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -41.710 flat angles P-C4'-P energy: -34.855 tors. eta vs tors. theta energy: -45.462 Dist. restrs. and SS energy: -129.600 (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: -746.701473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.701473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.501473 (E_RNA) where: Base-Base interactions energy: -407.579 where: short stacking energy: -159.637 Base-Backbone interact. energy: -2.922 local terms energy: -203.000758 where: bonds (distance) C4'-P energy: -43.820 bonds (distance) P-C4' energy: -36.754 flat angles C4'-P-C4' energy: -46.255 flat angles P-C4'-P energy: -32.338 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: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -753.647251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.647251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.447251 (E_RNA) where: Base-Base interactions energy: -414.895 where: short stacking energy: -157.806 Base-Backbone interact. energy: -3.546 local terms energy: -202.007108 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -29.275 tors. eta vs tors. theta energy: -45.878 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: 9, replica: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -753.112697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.112697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.912697 (E_RNA) where: Base-Base interactions energy: -413.046 where: short stacking energy: -163.206 Base-Backbone interact. energy: -3.036 local terms energy: -203.829789 where: bonds (distance) C4'-P energy: -45.819 bonds (distance) P-C4' energy: -37.317 flat angles C4'-P-C4' energy: -45.305 flat angles P-C4'-P energy: -30.464 tors. eta vs tors. theta energy: -44.924 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -752.180644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.180644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.980644 (E_RNA) where: Base-Base interactions energy: -411.628 where: short stacking energy: -152.381 Base-Backbone interact. energy: -3.056 local terms energy: -204.297512 where: bonds (distance) C4'-P energy: -44.564 bonds (distance) P-C4' energy: -40.418 flat angles C4'-P-C4' energy: -41.730 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -45.876 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -777.976374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.976374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.776374 (E_RNA) where: Base-Base interactions energy: -432.195 where: short stacking energy: -165.772 Base-Backbone interact. energy: -3.003 local terms energy: -209.578586 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -41.836 flat angles C4'-P-C4' energy: -41.286 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -47.416 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: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -783.098764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.098764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.898764 (E_RNA) where: Base-Base interactions energy: -434.489 where: short stacking energy: -166.687 Base-Backbone interact. energy: -2.969 local terms energy: -212.440065 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -44.675 flat angles C4'-P-C4' energy: -45.843 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -44.432 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: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -772.576608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.576608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.976608 (E_RNA) where: Base-Base interactions energy: -433.214 where: short stacking energy: -165.602 Base-Backbone interact. energy: -3.084 local terms energy: -206.678935 where: bonds (distance) C4'-P energy: -45.195 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -42.898 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: -129.600 (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: 331 Temperature: 1.050000 Total energy: -776.007080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.007080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.607080 (E_RNA) where: Base-Base interactions energy: -424.956 where: short stacking energy: -165.619 Base-Backbone interact. energy: -2.947 local terms energy: -216.703533 where: bonds (distance) C4'-P energy: -47.197 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -44.280 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: -131.400 (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: 331 Temperature: 1.100000 Total energy: -768.418602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.418602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.018602 (E_RNA) where: Base-Base interactions energy: -426.802 where: short stacking energy: -167.169 Base-Backbone interact. energy: -2.949 local terms energy: -207.267426 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -41.623 flat angles P-C4'-P energy: -35.343 tors. eta vs tors. theta energy: -46.339 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: 6, replica: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -759.356391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.356391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.756391 (E_RNA) where: Base-Base interactions energy: -412.323 where: short stacking energy: -154.651 Base-Backbone interact. energy: -3.036 local terms energy: -214.397514 where: bonds (distance) C4'-P energy: -45.274 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -45.468 flat angles P-C4'-P energy: -32.363 tors. eta vs tors. theta energy: -46.837 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: 7, replica: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -757.023522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.023522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.423522 (E_RNA) where: Base-Base interactions energy: -414.849 where: short stacking energy: -160.077 Base-Backbone interact. energy: -2.930 local terms energy: -209.645307 where: bonds (distance) C4'-P energy: -44.144 bonds (distance) P-C4' energy: -43.961 flat angles C4'-P-C4' energy: -43.763 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: -129.600 (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: 331 Temperature: 1.250000 Total energy: -739.755077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.755077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.355077 (E_RNA) where: Base-Base interactions energy: -405.308 where: short stacking energy: -155.385 Base-Backbone interact. energy: -3.044 local terms energy: -200.003055 where: bonds (distance) C4'-P energy: -40.504 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -43.827 flat angles P-C4'-P energy: -32.717 tors. eta vs tors. theta energy: -41.818 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: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -755.912659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.912659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.712659 (E_RNA) where: Base-Base interactions energy: -407.381 where: short stacking energy: -151.773 Base-Backbone interact. energy: -2.280 local terms energy: -213.051627 where: bonds (distance) C4'-P energy: -47.736 bonds (distance) P-C4' energy: -44.707 flat angles C4'-P-C4' energy: -42.927 flat angles P-C4'-P energy: -33.472 tors. eta vs tors. theta energy: -44.210 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: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -757.352638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.352638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.952638 (E_RNA) where: Base-Base interactions energy: -423.542 where: short stacking energy: -157.370 Base-Backbone interact. energy: -3.113 local terms energy: -199.296762 where: bonds (distance) C4'-P energy: -36.720 bonds (distance) P-C4' energy: -42.482 flat angles C4'-P-C4' energy: -40.504 flat angles P-C4'-P energy: -33.658 tors. eta vs tors. theta energy: -45.933 Dist. restrs. and SS energy: -131.400 (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: 332 Temperature: 0.900000 Total energy: -787.326886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.326886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.926886 (E_RNA) where: Base-Base interactions energy: -441.101 where: short stacking energy: -171.695 Base-Backbone interact. energy: -3.004 local terms energy: -211.821780 where: bonds (distance) C4'-P energy: -46.014 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -42.894 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -49.698 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: 2, replica: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -777.502680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.502680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.302680 (E_RNA) where: Base-Base interactions energy: -429.102 where: short stacking energy: -157.888 Base-Backbone interact. energy: -2.647 local terms energy: -212.554236 where: bonds (distance) C4'-P energy: -43.133 bonds (distance) P-C4' energy: -45.469 flat angles C4'-P-C4' energy: -44.352 flat angles P-C4'-P energy: -32.957 tors. eta vs tors. theta energy: -46.643 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: 3, replica: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -780.175926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.175926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.975926 (E_RNA) where: Base-Base interactions energy: -432.027 where: short stacking energy: -162.296 Base-Backbone interact. energy: -3.145 local terms energy: -211.803895 where: bonds (distance) C4'-P energy: -45.322 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -42.524 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -49.280 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: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -775.473139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.473139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.073139 (E_RNA) where: Base-Base interactions energy: -432.888 where: short stacking energy: -161.378 Base-Backbone interact. energy: -2.976 local terms energy: -208.209642 where: bonds (distance) C4'-P energy: -41.859 bonds (distance) P-C4' energy: -41.667 flat angles C4'-P-C4' energy: -43.214 flat angles P-C4'-P energy: -33.089 tors. eta vs tors. theta energy: -48.380 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: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -768.812520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.812520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.412520 (E_RNA) where: Base-Base interactions energy: -420.971 where: short stacking energy: -165.506 Base-Backbone interact. energy: -2.902 local terms energy: -213.538804 where: bonds (distance) C4'-P energy: -45.977 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -44.452 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: -131.400 (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: 332 Temperature: 1.150000 Total energy: -760.720755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.720755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.920755 (E_RNA) where: Base-Base interactions energy: -420.425 where: short stacking energy: -158.924 Base-Backbone interact. energy: -3.370 local terms energy: -209.125819 where: bonds (distance) C4'-P energy: -43.666 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -42.817 flat angles P-C4'-P energy: -34.523 tors. eta vs tors. theta energy: -44.835 Dist. restrs. and SS energy: -127.800 (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: 332 Temperature: 1.200000 Total energy: -768.381685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.381685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.181685 (E_RNA) where: Base-Base interactions energy: -425.952 where: short stacking energy: -161.698 Base-Backbone interact. energy: -2.968 local terms energy: -206.262407 where: bonds (distance) C4'-P energy: -45.840 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -38.574 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -45.294 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: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -764.842134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.842134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.842134 (E_RNA) where: Base-Base interactions energy: -427.358 where: short stacking energy: -167.696 Base-Backbone interact. energy: -2.969 local terms energy: -208.514692 where: bonds (distance) C4'-P energy: -45.228 bonds (distance) P-C4' energy: -41.326 flat angles C4'-P-C4' energy: -38.658 flat angles P-C4'-P energy: -34.007 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -748.976329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.976329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.976329 (E_RNA) where: Base-Base interactions energy: -415.202 where: short stacking energy: -158.048 Base-Backbone interact. energy: -3.088 local terms energy: -204.686512 where: bonds (distance) C4'-P energy: -47.028 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -41.781 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -46.722 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -754.734440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.734440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.534440 (E_RNA) where: Base-Base interactions energy: -416.409 where: short stacking energy: -160.729 Base-Backbone interact. energy: -3.088 local terms energy: -202.037385 where: bonds (distance) C4'-P energy: -47.903 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -39.813 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -786.150636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.150636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.750636 (E_RNA) where: Base-Base interactions energy: -436.649 where: short stacking energy: -168.482 Base-Backbone interact. energy: -2.851 local terms energy: -215.251150 where: bonds (distance) C4'-P energy: -47.637 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -40.471 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -49.032 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: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -783.061460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.061460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.661460 (E_RNA) where: Base-Base interactions energy: -434.612 where: short stacking energy: -167.401 Base-Backbone interact. energy: -3.009 local terms energy: -214.040631 where: bonds (distance) C4'-P energy: -45.011 bonds (distance) P-C4' energy: -42.582 flat angles C4'-P-C4' energy: -43.720 flat angles P-C4'-P energy: -34.669 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: -131.400 (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: 333 Temperature: 1.000000 Total energy: -769.721917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.721917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.121917 (E_RNA) where: Base-Base interactions energy: -426.592 where: short stacking energy: -165.230 Base-Backbone interact. energy: -1.939 local terms energy: -211.590544 where: bonds (distance) C4'-P energy: -47.099 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -38.719 flat angles P-C4'-P energy: -33.502 tors. eta vs tors. theta energy: -49.300 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: 4, replica: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -773.085630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.085630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.485630 (E_RNA) where: Base-Base interactions energy: -419.607 where: short stacking energy: -161.824 Base-Backbone interact. energy: -4.742 local terms energy: -219.136610 where: bonds (distance) C4'-P energy: -46.884 bonds (distance) P-C4' energy: -44.035 flat angles C4'-P-C4' energy: -46.029 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: -129.600 (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: 333 Temperature: 1.100000 Total energy: -773.718255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.718255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.318255 (E_RNA) where: Base-Base interactions energy: -429.701 where: short stacking energy: -172.478 Base-Backbone interact. energy: -2.970 local terms energy: -209.647669 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -42.294 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: -131.400 (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: 333 Temperature: 1.150000 Total energy: -767.393926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.393926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.993926 (E_RNA) where: Base-Base interactions energy: -424.359 where: short stacking energy: -160.471 Base-Backbone interact. energy: -2.934 local terms energy: -208.701209 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -41.653 flat angles P-C4'-P energy: -30.969 tors. eta vs tors. theta energy: -46.884 Dist. restrs. and SS energy: -131.400 (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: 333 Temperature: 1.200000 Total energy: -766.369794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.369794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.769794 (E_RNA) where: Base-Base interactions energy: -422.778 where: short stacking energy: -163.862 Base-Backbone interact. energy: -2.528 local terms energy: -211.463095 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -45.914 flat angles C4'-P-C4' energy: -42.500 flat angles P-C4'-P energy: -34.952 tors. eta vs tors. theta energy: -45.467 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -764.712113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.712113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.112113 (E_RNA) where: Base-Base interactions energy: -424.082 where: short stacking energy: -163.123 Base-Backbone interact. energy: -2.991 local terms energy: -208.039381 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -41.544 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -47.571 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: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -752.077528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.077528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.677528 (E_RNA) where: Base-Base interactions energy: -408.734 where: short stacking energy: -159.888 Base-Backbone interact. energy: -2.859 local terms energy: -209.084629 where: bonds (distance) C4'-P energy: -46.998 bonds (distance) P-C4' energy: -40.054 flat angles C4'-P-C4' energy: -43.574 flat angles P-C4'-P energy: -33.236 tors. eta vs tors. theta energy: -45.222 Dist. restrs. and SS energy: -131.400 (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: 333 Temperature: 1.350000 Total energy: -764.797533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.797533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.397533 (E_RNA) where: Base-Base interactions energy: -424.370 where: short stacking energy: -161.293 Base-Backbone interact. energy: -3.364 local terms energy: -205.663705 where: bonds (distance) C4'-P energy: -46.540 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -36.494 flat angles P-C4'-P energy: -33.016 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: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -787.436967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.436967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.036967 (E_RNA) where: Base-Base interactions energy: -440.700 where: short stacking energy: -166.437 Base-Backbone interact. energy: -3.004 local terms energy: -212.333611 where: bonds (distance) C4'-P energy: -46.920 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -32.348 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: -131.400 (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: 334 Temperature: 0.950000 Total energy: -785.465861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.465861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.065861 (E_RNA) where: Base-Base interactions energy: -437.642 where: short stacking energy: -170.962 Base-Backbone interact. energy: -2.981 local terms energy: -213.442942 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -44.057 flat angles C4'-P-C4' energy: -41.175 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: -131.400 (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: 334 Temperature: 1.000000 Total energy: -779.179741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.179741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.579741 (E_RNA) where: Base-Base interactions energy: -432.075 where: short stacking energy: -170.925 Base-Backbone interact. energy: -3.045 local terms energy: -214.458889 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -44.474 flat angles P-C4'-P energy: -30.790 tors. eta vs tors. theta energy: -48.368 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: 4, replica: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -773.213401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.213401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.613401 (E_RNA) where: Base-Base interactions energy: -426.067 where: short stacking energy: -165.039 Base-Backbone interact. energy: -2.942 local terms energy: -214.604458 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -44.004 flat angles P-C4'-P energy: -33.189 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: -129.600 (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: 334 Temperature: 1.100000 Total energy: -767.123520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.123520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.723520 (E_RNA) where: Base-Base interactions energy: -430.782 where: short stacking energy: -162.348 Base-Backbone interact. energy: -2.991 local terms energy: -201.951317 where: bonds (distance) C4'-P energy: -41.784 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -40.900 flat angles P-C4'-P energy: -29.587 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: 6, replica: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -770.483056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.483056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.083056 (E_RNA) where: Base-Base interactions energy: -423.379 where: short stacking energy: -161.382 Base-Backbone interact. energy: -3.318 local terms energy: -212.386189 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -42.175 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: -131.400 (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: 334 Temperature: 1.200000 Total energy: -770.468555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.468555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.868555 (E_RNA) where: Base-Base interactions energy: -425.565 where: short stacking energy: -166.222 Base-Backbone interact. energy: -2.382 local terms energy: -212.921670 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -44.080 flat angles P-C4'-P energy: -34.073 tors. eta vs tors. theta energy: -47.278 Dist. restrs. and SS energy: -129.600 (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: 334 Temperature: 1.250000 Total energy: -758.361560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.361560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.361560 (E_RNA) where: Base-Base interactions energy: -419.990 where: short stacking energy: -169.321 Base-Backbone interact. energy: -2.897 local terms energy: -209.474436 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -35.427 tors. eta vs tors. theta energy: -47.095 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -754.445253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.445253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.045253 (E_RNA) where: Base-Base interactions energy: -413.588 where: short stacking energy: -155.784 Base-Backbone interact. energy: -2.966 local terms energy: -206.491386 where: bonds (distance) C4'-P energy: -48.730 bonds (distance) P-C4' energy: -42.566 flat angles C4'-P-C4' energy: -41.343 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -42.543 Dist. restrs. and SS energy: -131.400 (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: 334 Temperature: 1.350000 Total energy: -734.811119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.811119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.611119 (E_RNA) where: Base-Base interactions energy: -396.473 where: short stacking energy: -143.331 Base-Backbone interact. energy: -2.715 local terms energy: -202.422909 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -40.058 flat angles C4'-P-C4' energy: -42.345 flat angles P-C4'-P energy: -35.110 tors. eta vs tors. theta energy: -39.989 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: 1, replica: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -792.616718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.616718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.216718 (E_RNA) where: Base-Base interactions energy: -441.194 where: short stacking energy: -175.718 Base-Backbone interact. energy: -3.280 local terms energy: -216.742027 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -45.299 flat angles P-C4'-P energy: -32.359 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: -131.400 (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: 335 Temperature: 0.950000 Total energy: -786.472070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.472070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.072070 (E_RNA) where: Base-Base interactions energy: -438.715 where: short stacking energy: -175.359 Base-Backbone interact. energy: -2.296 local terms energy: -214.061199 where: bonds (distance) C4'-P energy: -46.462 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -44.879 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -48.218 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: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -774.408648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.408648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.008648 (E_RNA) where: Base-Base interactions energy: -429.566 where: short stacking energy: -163.457 Base-Backbone interact. energy: -3.541 local terms energy: -209.901049 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -43.339 flat angles P-C4'-P energy: -30.797 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: -131.400 (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: 335 Temperature: 1.050000 Total energy: -776.989733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.989733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.589733 (E_RNA) where: Base-Base interactions energy: -427.979 where: short stacking energy: -165.387 Base-Backbone interact. energy: -3.053 local terms energy: -214.557664 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -42.662 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: -131.400 (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: 335 Temperature: 1.100000 Total energy: -772.987918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.987918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.387918 (E_RNA) where: Base-Base interactions energy: -429.562 where: short stacking energy: -165.026 Base-Backbone interact. energy: -3.012 local terms energy: -210.814371 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -42.987 flat angles P-C4'-P energy: -33.934 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: -129.600 (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: 335 Temperature: 1.150000 Total energy: -762.865776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.865776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.665776 (E_RNA) where: Base-Base interactions energy: -413.545 where: short stacking energy: -159.777 Base-Backbone interact. energy: -2.978 local terms energy: -213.143078 where: bonds (distance) C4'-P energy: -46.466 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -45.120 flat angles P-C4'-P energy: -33.307 tors. eta vs tors. theta energy: -44.806 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: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -770.523709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.523709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.323709 (E_RNA) where: Base-Base interactions energy: -421.989 where: short stacking energy: -163.040 Base-Backbone interact. energy: -3.071 local terms energy: -212.264246 where: bonds (distance) C4'-P energy: -46.669 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -38.646 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: -48.602 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: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -760.241061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.241061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.841061 (E_RNA) where: Base-Base interactions energy: -416.224 where: short stacking energy: -162.583 Base-Backbone interact. energy: -3.135 local terms energy: -209.482253 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -39.499 flat angles C4'-P-C4' energy: -43.207 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: -131.400 (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: 335 Temperature: 1.300000 Total energy: -753.370100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.370100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.370100 (E_RNA) where: Base-Base interactions energy: -416.000 where: short stacking energy: -157.197 Base-Backbone interact. energy: -3.461 local terms energy: -207.909060 where: bonds (distance) C4'-P energy: -46.402 bonds (distance) P-C4' energy: -40.707 flat angles C4'-P-C4' energy: -42.542 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -46.572 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -748.398168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.398168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.798168 (E_RNA) where: Base-Base interactions energy: -415.307 where: short stacking energy: -153.261 Base-Backbone interact. energy: -3.134 local terms energy: -200.357840 where: bonds (distance) C4'-P energy: -41.646 bonds (distance) P-C4' energy: -41.461 flat angles C4'-P-C4' energy: -42.882 flat angles P-C4'-P energy: -32.765 tors. eta vs tors. theta energy: -41.604 Dist. restrs. and SS energy: -129.600 (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: 336 Temperature: 0.900000 Total energy: -788.373705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.373705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.573705 (E_RNA) where: Base-Base interactions energy: -438.453 where: short stacking energy: -173.768 Base-Backbone interact. energy: -2.917 local terms energy: -219.203341 where: bonds (distance) C4'-P energy: -46.292 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -45.423 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -49.572 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: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -782.860733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.860733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.460733 (E_RNA) where: Base-Base interactions energy: -431.345 where: short stacking energy: -167.105 Base-Backbone interact. energy: -2.974 local terms energy: -217.141110 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -43.232 flat angles P-C4'-P energy: -33.241 tors. eta vs tors. theta energy: -48.522 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: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -773.186430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.186430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.986430 (E_RNA) where: Base-Base interactions energy: -424.728 where: short stacking energy: -160.490 Base-Backbone interact. energy: -2.988 local terms energy: -212.269750 where: bonds (distance) C4'-P energy: -46.821 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -44.275 flat angles P-C4'-P energy: -31.078 tors. eta vs tors. theta energy: -47.110 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: 4, replica: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -776.092354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.092354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.692354 (E_RNA) where: Base-Base interactions energy: -427.442 where: short stacking energy: -166.168 Base-Backbone interact. energy: -3.550 local terms energy: -213.700384 where: bonds (distance) C4'-P energy: -43.696 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -42.963 flat angles P-C4'-P energy: -31.987 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: -131.400 (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: 336 Temperature: 1.100000 Total energy: -764.064791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.064791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.064791 (E_RNA) where: Base-Base interactions energy: -423.435 where: short stacking energy: -164.686 Base-Backbone interact. energy: -3.011 local terms energy: -211.619045 where: bonds (distance) C4'-P energy: -45.609 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -42.827 flat angles P-C4'-P energy: -32.719 tors. eta vs tors. theta energy: -45.495 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -764.216333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.216333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.816333 (E_RNA) where: Base-Base interactions energy: -426.170 where: short stacking energy: -166.197 Base-Backbone interact. energy: -1.234 local terms energy: -205.412086 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -42.171 flat angles C4'-P-C4' energy: -39.927 flat angles P-C4'-P energy: -32.106 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: -131.400 (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: 336 Temperature: 1.200000 Total energy: -765.962066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.962066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.762066 (E_RNA) where: Base-Base interactions energy: -426.544 where: short stacking energy: -165.133 Base-Backbone interact. energy: -4.348 local terms energy: -201.870189 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -38.741 flat angles C4'-P-C4' energy: -37.509 flat angles P-C4'-P energy: -30.669 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: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -753.003629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.003629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.203629 (E_RNA) where: Base-Base interactions energy: -412.766 where: short stacking energy: -158.619 Base-Backbone interact. energy: -3.378 local terms energy: -209.059840 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -40.899 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -46.042 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: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -749.598632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.598632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.198632 (E_RNA) where: Base-Base interactions energy: -409.583 where: short stacking energy: -150.661 Base-Backbone interact. energy: -3.108 local terms energy: -205.507870 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -42.172 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -43.459 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: 10, replica: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -752.097755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.097755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.697755 (E_RNA) where: Base-Base interactions energy: -406.486 where: short stacking energy: -162.253 Base-Backbone interact. energy: -3.385 local terms energy: -210.826921 where: bonds (distance) C4'-P energy: -45.898 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -42.001 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -45.100 Dist. restrs. and SS energy: -131.400 (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: 337 Temperature: 0.900000 Total energy: -784.432443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.432443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.232443 (E_RNA) where: Base-Base interactions energy: -434.669 where: short stacking energy: -168.769 Base-Backbone interact. energy: -2.973 local terms energy: -213.590306 where: bonds (distance) C4'-P energy: -45.344 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -42.142 flat angles P-C4'-P energy: -33.762 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: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -783.007777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.007777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.407777 (E_RNA) where: Base-Base interactions energy: -435.040 where: short stacking energy: -167.639 Base-Backbone interact. energy: -2.743 local terms energy: -215.625049 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -45.217 flat angles P-C4'-P energy: -33.964 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: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -766.480231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.480231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.480231 (E_RNA) where: Base-Base interactions energy: -423.230 where: short stacking energy: -163.142 Base-Backbone interact. energy: -2.991 local terms energy: -214.259383 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -42.387 flat angles P-C4'-P energy: -32.864 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -766.814658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.814658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.414658 (E_RNA) where: Base-Base interactions energy: -421.554 where: short stacking energy: -164.097 Base-Backbone interact. energy: -2.970 local terms energy: -210.890155 where: bonds (distance) C4'-P energy: -44.350 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -44.558 flat angles P-C4'-P energy: -30.538 tors. eta vs tors. theta energy: -49.375 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: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -768.470657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.470657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.670657 (E_RNA) where: Base-Base interactions energy: -418.213 where: short stacking energy: -167.277 Base-Backbone interact. energy: -4.333 local terms energy: -218.124286 where: bonds (distance) C4'-P energy: -44.930 bonds (distance) P-C4' energy: -44.370 flat angles C4'-P-C4' energy: -45.456 flat angles P-C4'-P energy: -34.053 tors. eta vs tors. theta energy: -49.316 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: 6, replica: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -763.847314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.847314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.447314 (E_RNA) where: Base-Base interactions energy: -414.855 where: short stacking energy: -162.528 Base-Backbone interact. energy: -2.935 local terms energy: -214.657781 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -43.337 flat angles C4'-P-C4' energy: -43.241 flat angles P-C4'-P energy: -35.374 tors. eta vs tors. theta energy: -45.736 Dist. restrs. and SS energy: -131.400 (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: 337 Temperature: 1.200000 Total energy: -771.162537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.162537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.762537 (E_RNA) where: Base-Base interactions energy: -429.530 where: short stacking energy: -167.626 Base-Backbone interact. energy: -1.242 local terms energy: -208.990559 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -42.854 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -46.710 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: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -758.298047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.298047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.898047 (E_RNA) where: Base-Base interactions energy: -423.971 where: short stacking energy: -168.130 Base-Backbone interact. energy: -2.867 local terms energy: -200.059482 where: bonds (distance) C4'-P energy: -40.281 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -41.674 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -46.659 Dist. restrs. and SS energy: -131.400 (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: 337 Temperature: 1.300000 Total energy: -737.763127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.763127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.763127 (E_RNA) where: Base-Base interactions energy: -404.910 where: short stacking energy: -147.765 Base-Backbone interact. energy: -2.974 local terms energy: -203.879191 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -40.342 flat angles C4'-P-C4' energy: -41.676 flat angles P-C4'-P energy: -34.668 tors. eta vs tors. theta energy: -43.114 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -742.505946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.505946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.905946 (E_RNA) where: Base-Base interactions energy: -406.113 where: short stacking energy: -150.970 Base-Backbone interact. energy: -3.362 local terms energy: -203.431024 where: bonds (distance) C4'-P energy: -41.845 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -39.263 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -47.999 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: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -783.194091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.194091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.794091 (E_RNA) where: Base-Base interactions energy: -434.063 where: short stacking energy: -168.629 Base-Backbone interact. energy: -3.111 local terms energy: -214.620618 where: bonds (distance) C4'-P energy: -46.138 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -44.800 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: -131.400 (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: 338 Temperature: 0.950000 Total energy: -783.702018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.702018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.502018 (E_RNA) where: Base-Base interactions energy: -436.354 where: short stacking energy: -169.860 Base-Backbone interact. energy: -3.194 local terms energy: -210.953720 where: bonds (distance) C4'-P energy: -44.959 bonds (distance) P-C4' energy: -44.384 flat angles C4'-P-C4' energy: -40.170 flat angles P-C4'-P energy: -32.619 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: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -776.305888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.305888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.905888 (E_RNA) where: Base-Base interactions energy: -427.770 where: short stacking energy: -158.557 Base-Backbone interact. energy: -2.955 local terms energy: -214.180917 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -44.027 flat angles C4'-P-C4' energy: -43.933 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -46.203 Dist. restrs. and SS energy: -131.400 (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: 338 Temperature: 1.050000 Total energy: -772.750338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.750338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.750338 (E_RNA) where: Base-Base interactions energy: -431.318 where: short stacking energy: -162.936 Base-Backbone interact. energy: -3.055 local terms energy: -212.376573 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -44.530 flat angles P-C4'-P energy: -33.757 tors. eta vs tors. theta energy: -46.039 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -766.602991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.602991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.002991 (E_RNA) where: Base-Base interactions energy: -426.449 where: short stacking energy: -162.688 Base-Backbone interact. energy: -2.980 local terms energy: -207.574336 where: bonds (distance) C4'-P energy: -44.719 bonds (distance) P-C4' energy: -44.235 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -35.317 tors. eta vs tors. theta energy: -47.024 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: 6, replica: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -774.261836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.261836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.861836 (E_RNA) where: Base-Base interactions energy: -428.024 where: short stacking energy: -164.691 Base-Backbone interact. energy: -3.623 local terms energy: -211.214675 where: bonds (distance) C4'-P energy: -43.595 bonds (distance) P-C4' energy: -42.939 flat angles C4'-P-C4' energy: -41.520 flat angles P-C4'-P energy: -34.573 tors. eta vs tors. theta energy: -48.587 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: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -763.647827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.647827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.247827 (E_RNA) where: Base-Base interactions energy: -420.461 where: short stacking energy: -167.398 Base-Backbone interact. energy: -2.974 local terms energy: -208.813157 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -43.652 flat angles P-C4'-P energy: -32.637 tors. eta vs tors. theta energy: -46.345 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: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -763.687585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.687585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.287585 (E_RNA) where: Base-Base interactions energy: -422.984 where: short stacking energy: -161.822 Base-Backbone interact. energy: -1.039 local terms energy: -208.263852 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -43.372 flat angles C4'-P-C4' energy: -40.107 flat angles P-C4'-P energy: -33.065 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: -131.400 (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: 338 Temperature: 1.300000 Total energy: -750.755981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.755981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.355981 (E_RNA) where: Base-Base interactions energy: -416.176 where: short stacking energy: -162.257 Base-Backbone interact. energy: -2.904 local terms energy: -200.276125 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -36.384 flat angles C4'-P-C4' energy: -43.987 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -46.080 Dist. restrs. and SS energy: -131.400 (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: 338 Temperature: 1.350000 Total energy: -744.146032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.146032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.346032 (E_RNA) where: Base-Base interactions energy: -406.151 where: short stacking energy: -154.736 Base-Backbone interact. energy: -2.914 local terms energy: -207.280795 where: bonds (distance) C4'-P energy: -47.236 bonds (distance) P-C4' energy: -44.547 flat angles C4'-P-C4' energy: -41.009 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -44.246 Dist. restrs. and SS energy: -127.800 (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: 339 Temperature: 0.900000 Total energy: -785.875985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.875985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.475985 (E_RNA) where: Base-Base interactions energy: -441.124 where: short stacking energy: -170.822 Base-Backbone interact. energy: -3.026 local terms energy: -210.326037 where: bonds (distance) C4'-P energy: -46.294 bonds (distance) P-C4' energy: -42.047 flat angles C4'-P-C4' energy: -40.182 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -48.339 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: 2, replica: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -776.948905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.948905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.148905 (E_RNA) where: Base-Base interactions energy: -430.004 where: short stacking energy: -169.160 Base-Backbone interact. energy: -3.010 local terms energy: -216.134746 where: bonds (distance) C4'-P energy: -47.550 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -44.348 flat angles P-C4'-P energy: -34.625 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: -127.800 (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: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -790.605712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.605712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.205712 (E_RNA) where: Base-Base interactions energy: -436.275 where: short stacking energy: -169.797 Base-Backbone interact. energy: -3.146 local terms energy: -219.784760 where: bonds (distance) C4'-P energy: -47.646 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -45.033 flat angles P-C4'-P energy: -36.084 tors. eta vs tors. theta energy: -47.417 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: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -776.476159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.476159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.076159 (E_RNA) where: Base-Base interactions energy: -425.609 where: short stacking energy: -164.501 Base-Backbone interact. energy: -3.201 local terms energy: -216.265697 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -47.282 flat angles P-C4'-P energy: -32.641 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: -131.400 (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: 339 Temperature: 1.100000 Total energy: -771.018379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.018379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.618379 (E_RNA) where: Base-Base interactions energy: -424.462 where: short stacking energy: -164.669 Base-Backbone interact. energy: -3.027 local terms energy: -212.128711 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -43.862 flat angles C4'-P-C4' energy: -44.847 flat angles P-C4'-P energy: -30.339 tors. eta vs tors. theta energy: -47.981 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: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -772.155185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.155185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.955185 (E_RNA) where: Base-Base interactions energy: -423.193 where: short stacking energy: -165.177 Base-Backbone interact. energy: -3.783 local terms energy: -211.978771 where: bonds (distance) C4'-P energy: -45.497 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -44.804 flat angles P-C4'-P energy: -35.981 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: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -768.175869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.175869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.775869 (E_RNA) where: Base-Base interactions energy: -419.656 where: short stacking energy: -160.540 Base-Backbone interact. energy: -3.467 local terms energy: -213.652053 where: bonds (distance) C4'-P energy: -47.885 bonds (distance) P-C4' energy: -41.087 flat angles C4'-P-C4' energy: -43.290 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -49.309 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: 8, replica: 9 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -756.730087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.730087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.130087 (E_RNA) where: Base-Base interactions energy: -411.162 where: short stacking energy: -154.683 Base-Backbone interact. energy: -1.985 local terms energy: -213.983087 where: bonds (distance) C4'-P energy: -44.677 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -45.841 flat angles P-C4'-P energy: -34.580 tors. eta vs tors. theta energy: -44.374 Dist. restrs. and SS energy: -129.600 (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: 339 Temperature: 1.300000 Total energy: -754.371991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.371991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.971991 (E_RNA) where: Base-Base interactions energy: -421.670 where: short stacking energy: -161.767 Base-Backbone interact. energy: -2.518 local terms energy: -198.784039 where: bonds (distance) C4'-P energy: -46.499 bonds (distance) P-C4' energy: -39.440 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -33.467 tors. eta vs tors. theta energy: -45.567 Dist. restrs. and SS energy: -131.400 (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: 339 Temperature: 1.350000 Total energy: -744.877157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.877157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.277157 (E_RNA) where: Base-Base interactions energy: -406.158 where: short stacking energy: -161.218 Base-Backbone interact. energy: -3.116 local terms energy: -206.002668 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -43.561 flat angles P-C4'-P energy: -33.776 tors. eta vs tors. theta energy: -46.536 Dist. restrs. and SS energy: -129.600 (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: 340 Temperature: 0.900000 Total energy: -784.933886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.933886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.533886 (E_RNA) where: Base-Base interactions energy: -440.348 where: short stacking energy: -175.156 Base-Backbone interact. energy: -3.072 local terms energy: -210.113633 where: bonds (distance) C4'-P energy: -44.947 bonds (distance) P-C4' energy: -41.173 flat angles C4'-P-C4' energy: -42.867 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: -131.400 (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: 340 Temperature: 0.950000 Total energy: -780.926149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.926149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.526149 (E_RNA) where: Base-Base interactions energy: -436.484 where: short stacking energy: -167.279 Base-Backbone interact. energy: -2.956 local terms energy: -210.085982 where: bonds (distance) C4'-P energy: -46.060 bonds (distance) P-C4' energy: -42.061 flat angles C4'-P-C4' energy: -42.262 flat angles P-C4'-P energy: -33.608 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: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -779.515717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.515717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.115717 (E_RNA) where: Base-Base interactions energy: -428.586 where: short stacking energy: -167.249 Base-Backbone interact. energy: -3.362 local terms energy: -216.167914 where: bonds (distance) C4'-P energy: -46.382 bonds (distance) P-C4' energy: -42.129 flat angles C4'-P-C4' energy: -45.497 flat angles P-C4'-P energy: -31.353 tors. eta vs tors. theta energy: -50.807 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: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -773.711671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.711671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.311671 (E_RNA) where: Base-Base interactions energy: -424.081 where: short stacking energy: -162.727 Base-Backbone interact. energy: -3.009 local terms energy: -215.221490 where: bonds (distance) C4'-P energy: -46.002 bonds (distance) P-C4' energy: -44.765 flat angles C4'-P-C4' energy: -44.403 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -47.419 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: 5, replica: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -758.274689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.274689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.274689 (E_RNA) where: Base-Base interactions energy: -422.517 where: short stacking energy: -168.883 Base-Backbone interact. energy: 0.847 local terms energy: -210.604402 where: bonds (distance) C4'-P energy: -44.173 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -763.132393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.132393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.332393 (E_RNA) where: Base-Base interactions energy: -422.715 where: short stacking energy: -166.951 Base-Backbone interact. energy: -3.083 local terms energy: -209.534882 where: bonds (distance) C4'-P energy: -42.362 bonds (distance) P-C4' energy: -44.737 flat angles C4'-P-C4' energy: -43.127 flat angles P-C4'-P energy: -30.655 tors. eta vs tors. theta energy: -48.654 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: 7, replica: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -766.352417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.352417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.952417 (E_RNA) where: Base-Base interactions energy: -416.082 where: short stacking energy: -157.718 Base-Backbone interact. energy: -3.489 local terms energy: -215.381319 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -45.493 flat angles P-C4'-P energy: -34.528 tors. eta vs tors. theta energy: -47.035 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: 8, replica: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -748.456379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.456379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.656379 (E_RNA) where: Base-Base interactions energy: -412.147 where: short stacking energy: -160.351 Base-Backbone interact. energy: -3.087 local terms energy: -205.421588 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -40.017 flat angles C4'-P-C4' energy: -44.752 flat angles P-C4'-P energy: -30.484 tors. eta vs tors. theta energy: -45.242 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: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -743.320738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.320738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.320738 (E_RNA) where: Base-Base interactions energy: -403.589 where: short stacking energy: -157.321 Base-Backbone interact. energy: -2.410 local terms energy: -211.322297 where: bonds (distance) C4'-P energy: -44.892 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -44.607 flat angles P-C4'-P energy: -32.564 tors. eta vs tors. theta energy: -44.748 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -743.937893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.937893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.337893 (E_RNA) where: Base-Base interactions energy: -415.644 where: short stacking energy: -157.928 Base-Backbone interact. energy: -3.573 local terms energy: -195.121416 where: bonds (distance) C4'-P energy: -35.546 bonds (distance) P-C4' energy: -39.053 flat angles C4'-P-C4' energy: -44.187 flat angles P-C4'-P energy: -31.099 tors. eta vs tors. theta energy: -45.238 Dist. restrs. and SS energy: -129.600 (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: 341 Temperature: 0.900000 Total energy: -788.029191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.029191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.829191 (E_RNA) where: Base-Base interactions energy: -436.861 where: short stacking energy: -173.395 Base-Backbone interact. energy: -2.943 local terms energy: -215.024823 where: bonds (distance) C4'-P energy: -45.583 bonds (distance) P-C4' energy: -44.775 flat angles C4'-P-C4' energy: -44.673 flat angles P-C4'-P energy: -31.571 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: 2, replica: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -782.735529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.735529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.535529 (E_RNA) where: Base-Base interactions energy: -429.423 where: short stacking energy: -171.415 Base-Backbone interact. energy: -2.981 local terms energy: -217.131708 where: bonds (distance) C4'-P energy: -44.234 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -42.738 flat angles P-C4'-P energy: -36.344 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: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -784.971338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.971338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.571338 (E_RNA) where: Base-Base interactions energy: -437.030 where: short stacking energy: -170.628 Base-Backbone interact. energy: -3.006 local terms energy: -213.535932 where: bonds (distance) C4'-P energy: -47.343 bonds (distance) P-C4' energy: -41.493 flat angles C4'-P-C4' energy: -42.462 flat angles P-C4'-P energy: -33.622 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: -131.400 (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: 341 Temperature: 1.050000 Total energy: -771.168286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.168286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.368286 (E_RNA) where: Base-Base interactions energy: -421.538 where: short stacking energy: -166.701 Base-Backbone interact. energy: -3.073 local terms energy: -218.757027 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -45.595 flat angles P-C4'-P energy: -35.753 tors. eta vs tors. theta energy: -46.691 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: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -757.502825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.502825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.902825 (E_RNA) where: Base-Base interactions energy: -414.821 where: short stacking energy: -166.882 Base-Backbone interact. energy: -4.106 local terms energy: -208.975587 where: bonds (distance) C4'-P energy: -45.802 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -40.167 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -45.929 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: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -772.573515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.573515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.573515 (E_RNA) where: Base-Base interactions energy: -436.519 where: short stacking energy: -166.096 Base-Backbone interact. energy: -3.220 local terms energy: -206.834024 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -45.589 flat angles P-C4'-P energy: -34.659 tors. eta vs tors. theta energy: -43.968 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -766.678111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.678111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.078111 (E_RNA) where: Base-Base interactions energy: -428.727 where: short stacking energy: -164.651 Base-Backbone interact. energy: -3.412 local terms energy: -204.939383 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -42.164 flat angles C4'-P-C4' energy: -39.493 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -751.962728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.962728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.562728 (E_RNA) where: Base-Base interactions energy: -412.156 where: short stacking energy: -164.568 Base-Backbone interact. energy: -3.615 local terms energy: -204.792431 where: bonds (distance) C4'-P energy: -41.886 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -36.573 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -48.031 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: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -753.862964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.862964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.662964 (E_RNA) where: Base-Base interactions energy: -413.560 where: short stacking energy: -154.119 Base-Backbone interact. energy: -2.697 local terms energy: -204.406442 where: bonds (distance) C4'-P energy: -44.656 bonds (distance) P-C4' energy: -45.424 flat angles C4'-P-C4' energy: -40.128 flat angles P-C4'-P energy: -27.214 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: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -757.014791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.014791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.814791 (E_RNA) where: Base-Base interactions energy: -420.287 where: short stacking energy: -162.467 Base-Backbone interact. energy: -3.051 local terms energy: -200.477118 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -31.519 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: 1, replica: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -779.220085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.220085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.820085 (E_RNA) where: Base-Base interactions energy: -433.081 where: short stacking energy: -164.079 Base-Backbone interact. energy: -3.117 local terms energy: -211.621783 where: bonds (distance) C4'-P energy: -46.212 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -38.960 flat angles P-C4'-P energy: -36.172 tors. eta vs tors. theta energy: -45.819 Dist. restrs. and SS energy: -131.400 (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: 342 Temperature: 0.950000 Total energy: -782.741617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.741617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.341617 (E_RNA) where: Base-Base interactions energy: -426.122 where: short stacking energy: -167.625 Base-Backbone interact. energy: -3.339 local terms energy: -221.880712 where: bonds (distance) C4'-P energy: -46.776 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -46.353 flat angles P-C4'-P energy: -34.665 tors. eta vs tors. theta energy: -50.412 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: 3, replica: 1 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -781.595783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.595783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.195783 (E_RNA) where: Base-Base interactions energy: -433.898 where: short stacking energy: -164.123 Base-Backbone interact. energy: -3.171 local terms energy: -213.125851 where: bonds (distance) C4'-P energy: -45.133 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -42.415 flat angles P-C4'-P energy: -32.813 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: -131.400 (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: 342 Temperature: 1.050000 Total energy: -784.588356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.588356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.188356 (E_RNA) where: Base-Base interactions energy: -438.904 where: short stacking energy: -169.425 Base-Backbone interact. energy: -1.912 local terms energy: -212.372590 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -44.309 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -48.685 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: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -771.484620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.484620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.484620 (E_RNA) where: Base-Base interactions energy: -431.549 where: short stacking energy: -164.366 Base-Backbone interact. energy: -3.161 local terms energy: -210.773991 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -44.020 flat angles C4'-P-C4' energy: -43.315 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -45.388 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -762.704567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.704567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.704567 (E_RNA) where: Base-Base interactions energy: -424.770 where: short stacking energy: -161.097 Base-Backbone interact. energy: -2.310 local terms energy: -209.624750 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -39.397 flat angles C4'-P-C4' energy: -44.324 flat angles P-C4'-P energy: -35.899 tors. eta vs tors. theta energy: -44.606 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -767.526515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.526515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.526515 (E_RNA) where: Base-Base interactions energy: -426.048 where: short stacking energy: -163.110 Base-Backbone interact. energy: -2.913 local terms energy: -212.565396 where: bonds (distance) C4'-P energy: -45.583 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -45.484 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -44.913 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -755.088974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.088974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.688974 (E_RNA) where: Base-Base interactions energy: -410.203 where: short stacking energy: -159.469 Base-Backbone interact. energy: -3.042 local terms energy: -210.444065 where: bonds (distance) C4'-P energy: -45.890 bonds (distance) P-C4' energy: -39.998 flat angles C4'-P-C4' energy: -44.482 flat angles P-C4'-P energy: -35.023 tors. eta vs tors. theta energy: -45.051 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: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -753.406690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.406690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.006690 (E_RNA) where: Base-Base interactions energy: -415.221 where: short stacking energy: -159.391 Base-Backbone interact. energy: -3.044 local terms energy: -203.741456 where: bonds (distance) C4'-P energy: -45.915 bonds (distance) P-C4' energy: -42.356 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -33.884 tors. eta vs tors. theta energy: -45.648 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: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -760.804320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.804320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.604320 (E_RNA) where: Base-Base interactions energy: -417.085 where: short stacking energy: -156.217 Base-Backbone interact. energy: -2.492 local terms energy: -208.026527 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -40.977 flat angles P-C4'-P energy: -31.445 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: 1, replica: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -773.215950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.215950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.815950 (E_RNA) where: Base-Base interactions energy: -430.181 where: short stacking energy: -160.240 Base-Backbone interact. energy: -3.650 local terms energy: -207.985730 where: bonds (distance) C4'-P energy: -44.566 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -42.976 flat angles P-C4'-P energy: -31.456 tors. eta vs tors. theta energy: -44.502 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: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -784.732393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.732393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.332393 (E_RNA) where: Base-Base interactions energy: -435.029 where: short stacking energy: -166.975 Base-Backbone interact. energy: -2.955 local terms energy: -215.348374 where: bonds (distance) C4'-P energy: -48.295 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -41.021 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: -131.400 (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: 343 Temperature: 1.000000 Total energy: -782.289091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.289091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.089091 (E_RNA) where: Base-Base interactions energy: -430.693 where: short stacking energy: -168.962 Base-Backbone interact. energy: -3.045 local terms energy: -215.351355 where: bonds (distance) C4'-P energy: -44.959 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -43.326 flat angles P-C4'-P energy: -35.338 tors. eta vs tors. theta energy: -49.443 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: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -774.672308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.672308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.672308 (E_RNA) where: Base-Base interactions energy: -425.840 where: short stacking energy: -161.055 Base-Backbone interact. energy: -2.947 local terms energy: -219.885342 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -43.747 flat angles C4'-P-C4' energy: -47.124 flat angles P-C4'-P energy: -32.746 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -775.082328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.082328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.682328 (E_RNA) where: Base-Base interactions energy: -431.920 where: short stacking energy: -167.185 Base-Backbone interact. energy: -2.975 local terms energy: -208.787868 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -29.633 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: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -761.965150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.965150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.965150 (E_RNA) where: Base-Base interactions energy: -424.277 where: short stacking energy: -168.970 Base-Backbone interact. energy: -3.018 local terms energy: -208.670565 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -39.510 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -772.255786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.255786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.455786 (E_RNA) where: Base-Base interactions energy: -428.664 where: short stacking energy: -163.949 Base-Backbone interact. energy: -3.266 local terms energy: -212.526050 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -38.348 flat angles C4'-P-C4' energy: -45.875 flat angles P-C4'-P energy: -34.723 tors. eta vs tors. theta energy: -48.349 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: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -761.658090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.658090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.058090 (E_RNA) where: Base-Base interactions energy: -427.602 where: short stacking energy: -160.604 Base-Backbone interact. energy: -3.019 local terms energy: -201.437639 where: bonds (distance) C4'-P energy: -39.622 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -40.547 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -45.417 Dist. restrs. and SS energy: -129.600 (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: 343 Temperature: 1.300000 Total energy: -750.287439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.287439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.087439 (E_RNA) where: Base-Base interactions energy: -404.372 where: short stacking energy: -156.267 Base-Backbone interact. energy: -2.967 local terms energy: -209.748745 where: bonds (distance) C4'-P energy: -42.918 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -43.834 flat angles P-C4'-P energy: -32.811 tors. eta vs tors. theta energy: -45.442 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: 10, replica: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -750.669292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.669292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.069292 (E_RNA) where: Base-Base interactions energy: -416.159 where: short stacking energy: -159.904 Base-Backbone interact. energy: -3.595 local terms energy: -201.315292 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -35.879 flat angles C4'-P-C4' energy: -44.371 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -45.359 Dist. restrs. and SS energy: -129.600 (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: 344 Temperature: 0.900000 Total energy: -787.914521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.914521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.514521 (E_RNA) where: Base-Base interactions energy: -440.063 where: short stacking energy: -171.812 Base-Backbone interact. energy: -2.939 local terms energy: -213.512284 where: bonds (distance) C4'-P energy: -45.427 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -45.207 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: -131.400 (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: 344 Temperature: 0.950000 Total energy: -779.220049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.220049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.820049 (E_RNA) where: Base-Base interactions energy: -428.622 where: short stacking energy: -159.157 Base-Backbone interact. energy: -3.327 local terms energy: -215.871383 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -44.289 flat angles P-C4'-P energy: -36.292 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: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -778.181994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.181994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.581994 (E_RNA) where: Base-Base interactions energy: -432.520 where: short stacking energy: -161.807 Base-Backbone interact. energy: -3.170 local terms energy: -212.892270 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -42.315 flat angles P-C4'-P energy: -32.390 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: -129.600 (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: 344 Temperature: 1.050000 Total energy: -773.792272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.792272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.392272 (E_RNA) where: Base-Base interactions energy: -429.499 where: short stacking energy: -164.556 Base-Backbone interact. energy: -3.144 local terms energy: -209.748932 where: bonds (distance) C4'-P energy: -41.857 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -44.377 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: -131.400 (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: 344 Temperature: 1.100000 Total energy: -774.916690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.916690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.516690 (E_RNA) where: Base-Base interactions energy: -428.372 where: short stacking energy: -163.072 Base-Backbone interact. energy: -3.511 local terms energy: -211.633272 where: bonds (distance) C4'-P energy: -44.329 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -42.808 flat angles P-C4'-P energy: -32.627 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: -131.400 (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: 344 Temperature: 1.150000 Total energy: -755.028175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.028175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.828175 (E_RNA) where: Base-Base interactions energy: -412.361 where: short stacking energy: -159.621 Base-Backbone interact. energy: -3.037 local terms energy: -206.430211 where: bonds (distance) C4'-P energy: -43.827 bonds (distance) P-C4' energy: -41.741 flat angles C4'-P-C4' energy: -44.142 flat angles P-C4'-P energy: -34.735 tors. eta vs tors. theta energy: -41.985 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -762.155139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.155139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.555139 (E_RNA) where: Base-Base interactions energy: -425.685 where: short stacking energy: -166.485 Base-Backbone interact. energy: -2.782 local terms energy: -204.088448 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -42.878 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -33.748 tors. eta vs tors. theta energy: -45.979 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: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -759.215378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.215378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.815378 (E_RNA) where: Base-Base interactions energy: -412.908 where: short stacking energy: -157.625 Base-Backbone interact. energy: -3.044 local terms energy: -211.863425 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -42.452 flat angles P-C4'-P energy: -34.290 tors. eta vs tors. theta energy: -46.180 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: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -756.799957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.799957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.399957 (E_RNA) where: Base-Base interactions energy: -418.897 where: short stacking energy: -164.584 Base-Backbone interact. energy: -2.949 local terms energy: -203.553943 where: bonds (distance) C4'-P energy: -46.100 bonds (distance) P-C4' energy: -40.363 flat angles C4'-P-C4' energy: -39.898 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: -131.400 (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: 344 Temperature: 1.350000 Total energy: -755.332473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.332473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.932473 (E_RNA) where: Base-Base interactions energy: -414.612 where: short stacking energy: -160.075 Base-Backbone interact. energy: -3.332 local terms energy: -205.988067 where: bonds (distance) C4'-P energy: -45.431 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -39.950 flat angles P-C4'-P energy: -30.937 tors. eta vs tors. theta energy: -45.890 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: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -788.240746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.240746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.840746 (E_RNA) where: Base-Base interactions energy: -435.947 where: short stacking energy: -172.110 Base-Backbone interact. energy: -4.842 local terms energy: -216.052025 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -43.787 flat angles C4'-P-C4' energy: -44.929 flat angles P-C4'-P energy: -32.111 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: -131.400 (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: 345 Temperature: 0.950000 Total energy: -783.117273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.117273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.717273 (E_RNA) where: Base-Base interactions energy: -436.898 where: short stacking energy: -168.904 Base-Backbone interact. energy: -3.418 local terms energy: -211.401113 where: bonds (distance) C4'-P energy: -44.357 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -41.575 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: -131.400 (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: 345 Temperature: 1.000000 Total energy: -781.160292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.160292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.760292 (E_RNA) where: Base-Base interactions energy: -431.999 where: short stacking energy: -167.863 Base-Backbone interact. energy: -2.948 local terms energy: -214.812714 where: bonds (distance) C4'-P energy: -45.505 bonds (distance) P-C4' energy: -43.633 flat angles C4'-P-C4' energy: -45.246 flat angles P-C4'-P energy: -34.205 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: 4, replica: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -778.484091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.484091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.084091 (E_RNA) where: Base-Base interactions energy: -433.282 where: short stacking energy: -163.838 Base-Backbone interact. energy: -3.441 local terms energy: -210.361336 where: bonds (distance) C4'-P energy: -46.193 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -40.598 flat angles P-C4'-P energy: -34.134 tors. eta vs tors. theta energy: -44.994 Dist. restrs. and SS energy: -131.400 (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: 345 Temperature: 1.100000 Total energy: -774.184401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.184401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.784401 (E_RNA) where: Base-Base interactions energy: -427.223 where: short stacking energy: -169.303 Base-Backbone interact. energy: -2.898 local terms energy: -212.663295 where: bonds (distance) C4'-P energy: -45.803 bonds (distance) P-C4' energy: -42.085 flat angles C4'-P-C4' energy: -45.347 flat angles P-C4'-P energy: -34.518 tors. eta vs tors. theta energy: -44.910 Dist. restrs. and SS energy: -131.400 (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: 345 Temperature: 1.150000 Total energy: -770.168704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.168704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.168704 (E_RNA) where: Base-Base interactions energy: -423.283 where: short stacking energy: -167.350 Base-Backbone interact. energy: -3.005 local terms energy: -217.881051 where: bonds (distance) C4'-P energy: -47.587 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -45.173 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -746.273831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.273831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.873831 (E_RNA) where: Base-Base interactions energy: -410.280 where: short stacking energy: -159.780 Base-Backbone interact. energy: -2.960 local terms energy: -201.633375 where: bonds (distance) C4'-P energy: -44.636 bonds (distance) P-C4' energy: -41.088 flat angles C4'-P-C4' energy: -42.195 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -41.890 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: 8, replica: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -758.720632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.720632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.320632 (E_RNA) where: Base-Base interactions energy: -414.270 where: short stacking energy: -156.120 Base-Backbone interact. energy: -3.177 local terms energy: -209.873536 where: bonds (distance) C4'-P energy: -46.474 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -44.728 flat angles P-C4'-P energy: -34.045 tors. eta vs tors. theta energy: -42.487 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: 9, replica: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -759.821276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.821276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.221276 (E_RNA) where: Base-Base interactions energy: -412.212 where: short stacking energy: -158.699 Base-Backbone interact. energy: -3.011 local terms energy: -214.998199 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -43.461 flat angles C4'-P-C4' energy: -43.135 flat angles P-C4'-P energy: -37.034 tors. eta vs tors. theta energy: -47.389 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: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -759.013604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.013604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.813604 (E_RNA) where: Base-Base interactions energy: -429.678 where: short stacking energy: -170.112 Base-Backbone interact. energy: -2.892 local terms energy: -202.243433 where: bonds (distance) C4'-P energy: -43.340 bonds (distance) P-C4' energy: -42.949 flat angles C4'-P-C4' energy: -40.096 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -46.045 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -789.353915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.353915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.953915 (E_RNA) where: Base-Base interactions energy: -435.261 where: short stacking energy: -165.369 Base-Backbone interact. energy: -2.941 local terms energy: -219.751103 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -44.299 flat angles C4'-P-C4' energy: -45.644 flat angles P-C4'-P energy: -34.908 tors. eta vs tors. theta energy: -47.681 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: 2, replica: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -788.445122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.445122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.045122 (E_RNA) where: Base-Base interactions energy: -435.793 where: short stacking energy: -163.712 Base-Backbone interact. energy: -2.138 local terms energy: -219.113230 where: bonds (distance) C4'-P energy: -46.687 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -45.633 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -47.864 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: 3, replica: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -783.699752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.699752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.099752 (E_RNA) where: Base-Base interactions energy: -434.042 where: short stacking energy: -167.667 Base-Backbone interact. energy: -2.948 local terms energy: -217.109746 where: bonds (distance) C4'-P energy: -48.411 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -43.218 flat angles P-C4'-P energy: -33.866 tors. eta vs tors. theta energy: -48.619 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: 4, replica: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -777.919055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.919055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.719055 (E_RNA) where: Base-Base interactions energy: -432.763 where: short stacking energy: -161.949 Base-Backbone interact. energy: -2.158 local terms energy: -209.798246 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -43.633 flat angles C4'-P-C4' energy: -43.280 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -47.341 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: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -766.615034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.615034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.015034 (E_RNA) where: Base-Base interactions energy: -416.403 where: short stacking energy: -161.750 Base-Backbone interact. energy: -3.011 local terms energy: -217.600635 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -45.312 flat angles P-C4'-P energy: -34.447 tors. eta vs tors. theta energy: -46.867 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: 6, replica: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -769.181629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.181629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.781629 (E_RNA) where: Base-Base interactions energy: -424.349 where: short stacking energy: -159.570 Base-Backbone interact. energy: -3.588 local terms energy: -209.844357 where: bonds (distance) C4'-P energy: -44.192 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -42.340 flat angles P-C4'-P energy: -33.579 tors. eta vs tors. theta energy: -46.238 Dist. restrs. and SS energy: -131.400 (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: 346 Temperature: 1.200000 Total energy: -764.915994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.915994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.515994 (E_RNA) where: Base-Base interactions energy: -425.137 where: short stacking energy: -162.266 Base-Backbone interact. energy: -3.008 local terms energy: -205.370707 where: bonds (distance) C4'-P energy: -45.103 bonds (distance) P-C4' energy: -42.726 flat angles C4'-P-C4' energy: -39.883 flat angles P-C4'-P energy: -31.220 tors. eta vs tors. theta energy: -46.439 Dist. restrs. and SS energy: -131.400 (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: 346 Temperature: 1.250000 Total energy: -756.751490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.751490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.751490 (E_RNA) where: Base-Base interactions energy: -420.895 where: short stacking energy: -160.874 Base-Backbone interact. energy: -2.660 local terms energy: -207.196622 where: bonds (distance) C4'-P energy: -40.305 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -45.713 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -44.145 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -758.603227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.603227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.403227 (E_RNA) where: Base-Base interactions energy: -428.884 where: short stacking energy: -166.250 Base-Backbone interact. energy: 0.172 local terms energy: -196.691525 where: bonds (distance) C4'-P energy: -46.432 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -41.293 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -42.373 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: 10, replica: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -758.883553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.883553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.883553 (E_RNA) where: Base-Base interactions energy: -429.041 where: short stacking energy: -160.530 Base-Backbone interact. energy: -3.218 local terms energy: -200.624947 where: bonds (distance) C4'-P energy: -43.005 bonds (distance) P-C4' energy: -40.089 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -44.039 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -790.299494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.299494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.899494 (E_RNA) where: Base-Base interactions energy: -437.734 where: short stacking energy: -171.906 Base-Backbone interact. energy: -4.709 local terms energy: -216.456215 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -43.505 flat angles C4'-P-C4' energy: -43.738 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -49.625 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: 2, replica: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -779.091248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.091248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.691248 (E_RNA) where: Base-Base interactions energy: -431.950 where: short stacking energy: -165.517 Base-Backbone interact. energy: -3.023 local terms energy: -212.717992 where: bonds (distance) C4'-P energy: -46.404 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -44.234 flat angles P-C4'-P energy: -32.979 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: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -785.261116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.261116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.861116 (E_RNA) where: Base-Base interactions energy: -436.000 where: short stacking energy: -171.888 Base-Backbone interact. energy: -2.930 local terms energy: -214.930801 where: bonds (distance) C4'-P energy: -47.483 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -32.847 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: -131.400 (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: 347 Temperature: 1.050000 Total energy: -778.231388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.231388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.831388 (E_RNA) where: Base-Base interactions energy: -429.018 where: short stacking energy: -164.241 Base-Backbone interact. energy: -2.998 local terms energy: -214.815495 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -42.861 flat angles P-C4'-P energy: -36.087 tors. eta vs tors. theta energy: -47.380 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: 5, replica: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -776.598850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.598850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.598850 (E_RNA) where: Base-Base interactions energy: -434.596 where: short stacking energy: -169.323 Base-Backbone interact. energy: -3.561 local terms energy: -212.442389 where: bonds (distance) C4'-P energy: -48.072 bonds (distance) P-C4' energy: -43.924 flat angles C4'-P-C4' energy: -40.782 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -762.354531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.354531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.154531 (E_RNA) where: Base-Base interactions energy: -410.688 where: short stacking energy: -159.366 Base-Backbone interact. energy: -3.485 local terms energy: -214.981639 where: bonds (distance) C4'-P energy: -45.709 bonds (distance) P-C4' energy: -40.673 flat angles C4'-P-C4' energy: -46.580 flat angles P-C4'-P energy: -34.099 tors. eta vs tors. theta energy: -47.921 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: 7, replica: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -777.937278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.937278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.537278 (E_RNA) where: Base-Base interactions energy: -429.209 where: short stacking energy: -165.732 Base-Backbone interact. energy: -4.381 local terms energy: -212.947102 where: bonds (distance) C4'-P energy: -45.054 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -42.024 flat angles P-C4'-P energy: -31.103 tors. eta vs tors. theta energy: -49.125 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: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -760.984486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.984486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.584486 (E_RNA) where: Base-Base interactions energy: -426.089 where: short stacking energy: -170.383 Base-Backbone interact. energy: -3.063 local terms energy: -200.432248 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -41.850 flat angles C4'-P-C4' energy: -40.873 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -45.410 Dist. restrs. and SS energy: -131.400 (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: 347 Temperature: 1.300000 Total energy: -759.523832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.523832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.923832 (E_RNA) where: Base-Base interactions energy: -416.836 where: short stacking energy: -155.720 Base-Backbone interact. energy: -2.767 local terms energy: -210.320423 where: bonds (distance) C4'-P energy: -44.325 bonds (distance) P-C4' energy: -44.207 flat angles C4'-P-C4' energy: -44.147 flat angles P-C4'-P energy: -34.037 tors. eta vs tors. theta energy: -43.604 Dist. restrs. and SS energy: -129.600 (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: 347 Temperature: 1.350000 Total energy: -747.104909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.104909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.904909 (E_RNA) where: Base-Base interactions energy: -404.780 where: short stacking energy: -152.862 Base-Backbone interact. energy: -2.914 local terms energy: -206.210723 where: bonds (distance) C4'-P energy: -41.600 bonds (distance) P-C4' energy: -43.229 flat angles C4'-P-C4' energy: -43.519 flat angles P-C4'-P energy: -31.922 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: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -788.140936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.140936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.740936 (E_RNA) where: Base-Base interactions energy: -439.565 where: short stacking energy: -172.786 Base-Backbone interact. energy: -3.940 local terms energy: -213.235446 where: bonds (distance) C4'-P energy: -48.428 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -38.655 flat angles P-C4'-P energy: -34.224 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: -131.400 (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: 348 Temperature: 0.950000 Total energy: -793.368719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.368719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.968719 (E_RNA) where: Base-Base interactions energy: -440.306 where: short stacking energy: -172.437 Base-Backbone interact. energy: -3.015 local terms energy: -218.648050 where: bonds (distance) C4'-P energy: -46.566 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -45.394 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: -131.400 (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: 348 Temperature: 1.000000 Total energy: -784.455795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.455795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.855795 (E_RNA) where: Base-Base interactions energy: -438.322 where: short stacking energy: -174.529 Base-Backbone interact. energy: -2.965 local terms energy: -213.568321 where: bonds (distance) C4'-P energy: -47.636 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -45.375 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -48.181 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: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -775.170569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.170569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.770569 (E_RNA) where: Base-Base interactions energy: -435.006 where: short stacking energy: -162.335 Base-Backbone interact. energy: -1.437 local terms energy: -207.327913 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -42.646 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -45.199 Dist. restrs. and SS energy: -131.400 (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: 348 Temperature: 1.100000 Total energy: -764.772237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.772237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.172237 (E_RNA) where: Base-Base interactions energy: -422.412 where: short stacking energy: -163.717 Base-Backbone interact. energy: -3.118 local terms energy: -209.642598 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -43.394 flat angles C4'-P-C4' energy: -41.038 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: -129.600 (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: 348 Temperature: 1.150000 Total energy: -773.837956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.837956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.437956 (E_RNA) where: Base-Base interactions energy: -430.848 where: short stacking energy: -165.598 Base-Backbone interact. energy: -1.641 local terms energy: -209.949025 where: bonds (distance) C4'-P energy: -47.926 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -40.473 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -45.667 Dist. restrs. and SS energy: -131.400 (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: 348 Temperature: 1.200000 Total energy: -757.988471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.988471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.388471 (E_RNA) where: Base-Base interactions energy: -422.198 where: short stacking energy: -166.554 Base-Backbone interact. energy: -2.968 local terms energy: -203.221543 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -42.048 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -45.335 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: 8, replica: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -753.899668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.899668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.499668 (E_RNA) where: Base-Base interactions energy: -413.078 where: short stacking energy: -165.077 Base-Backbone interact. energy: -3.079 local terms energy: -206.342519 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -42.403 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -33.941 tors. eta vs tors. theta energy: -46.381 Dist. restrs. and SS energy: -131.400 (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: 348 Temperature: 1.300000 Total energy: -753.122472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.122472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.722472 (E_RNA) where: Base-Base interactions energy: -413.224 where: short stacking energy: -153.109 Base-Backbone interact. energy: -2.382 local terms energy: -206.116556 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -38.943 flat angles C4'-P-C4' energy: -45.589 flat angles P-C4'-P energy: -31.934 tors. eta vs tors. theta energy: -45.093 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: 10, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -745.548833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.548833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.348833 (E_RNA) where: Base-Base interactions energy: -412.885 where: short stacking energy: -159.119 Base-Backbone interact. energy: -2.690 local terms energy: -196.774093 where: bonds (distance) C4'-P energy: -38.946 bonds (distance) P-C4' energy: -36.215 flat angles C4'-P-C4' energy: -39.749 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -48.897 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: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -788.889928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.889928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.689928 (E_RNA) where: Base-Base interactions energy: -436.601 where: short stacking energy: -166.793 Base-Backbone interact. energy: -3.004 local terms energy: -216.084917 where: bonds (distance) C4'-P energy: -46.632 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -44.611 flat angles P-C4'-P energy: -35.677 tors. eta vs tors. theta energy: -46.580 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: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -789.286055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.286055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.886055 (E_RNA) where: Base-Base interactions energy: -440.872 where: short stacking energy: -171.110 Base-Backbone interact. energy: -2.939 local terms energy: -214.074961 where: bonds (distance) C4'-P energy: -46.470 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -40.955 flat angles P-C4'-P energy: -31.751 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: -131.400 (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: 349 Temperature: 1.000000 Total energy: -778.532400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.532400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.732400 (E_RNA) where: Base-Base interactions energy: -439.556 where: short stacking energy: -168.012 Base-Backbone interact. energy: -3.007 local terms energy: -208.168981 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -43.658 flat angles C4'-P-C4' energy: -38.870 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -46.667 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: 4, replica: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -766.380322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.380322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.580322 (E_RNA) where: Base-Base interactions energy: -428.624 where: short stacking energy: -167.473 Base-Backbone interact. energy: -3.152 local terms energy: -206.804207 where: bonds (distance) C4'-P energy: -44.520 bonds (distance) P-C4' energy: -39.753 flat angles C4'-P-C4' energy: -42.491 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: -127.800 (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: 349 Temperature: 1.100000 Total energy: -770.089739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.089739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.689739 (E_RNA) where: Base-Base interactions energy: -434.679 where: short stacking energy: -163.558 Base-Backbone interact. energy: -1.609 local terms energy: -202.402545 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -41.872 flat angles C4'-P-C4' energy: -41.108 flat angles P-C4'-P energy: -36.054 tors. eta vs tors. theta energy: -43.780 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: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -770.575668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.575668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.775668 (E_RNA) where: Base-Base interactions energy: -432.558 where: short stacking energy: -170.092 Base-Backbone interact. energy: -3.808 local terms energy: -206.409240 where: bonds (distance) C4'-P energy: -39.746 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -45.791 flat angles P-C4'-P energy: -31.518 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: 7, replica: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -761.022801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.022801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.822801 (E_RNA) where: Base-Base interactions energy: -415.466 where: short stacking energy: -157.489 Base-Backbone interact. energy: -3.501 local terms energy: -208.855860 where: bonds (distance) C4'-P energy: -46.516 bonds (distance) P-C4' energy: -43.878 flat angles C4'-P-C4' energy: -41.715 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: -44.785 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: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -764.119544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.119544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.719544 (E_RNA) where: Base-Base interactions energy: -427.383 where: short stacking energy: -171.549 Base-Backbone interact. energy: -2.945 local terms energy: -202.391403 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -40.179 flat angles C4'-P-C4' energy: -43.618 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -47.588 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: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -759.729026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.729026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.129026 (E_RNA) where: Base-Base interactions energy: -427.488 where: short stacking energy: -164.831 Base-Backbone interact. energy: -1.665 local terms energy: -200.975777 where: bonds (distance) C4'-P energy: -42.417 bonds (distance) P-C4' energy: -38.882 flat angles C4'-P-C4' energy: -41.838 flat angles P-C4'-P energy: -31.745 tors. eta vs tors. theta energy: -46.094 Dist. restrs. and SS energy: -129.600 (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: 349 Temperature: 1.350000 Total energy: -748.230602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.230602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.630602 (E_RNA) where: Base-Base interactions energy: -404.721 where: short stacking energy: -153.323 Base-Backbone interact. energy: -2.046 local terms energy: -211.863948 where: bonds (distance) C4'-P energy: -47.563 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -39.988 flat angles P-C4'-P energy: -35.444 tors. eta vs tors. theta energy: -43.888 Dist. restrs. and SS energy: -129.600 (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: 350 Temperature: 0.900000 Total energy: -790.939880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.939880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.339880 (E_RNA) where: Base-Base interactions energy: -442.478 where: short stacking energy: -173.657 Base-Backbone interact. energy: -2.959 local terms energy: -215.901967 where: bonds (distance) C4'-P energy: -44.974 bonds (distance) P-C4' energy: -42.174 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -35.230 tors. eta vs tors. theta energy: -48.996 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: 2, replica: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -784.420411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.420411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.020411 (E_RNA) where: Base-Base interactions energy: -437.443 where: short stacking energy: -171.567 Base-Backbone interact. energy: -3.027 local terms energy: -212.550870 where: bonds (distance) C4'-P energy: -45.377 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -45.074 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: -131.400 (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: 350 Temperature: 1.000000 Total energy: -782.628341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.628341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.428341 (E_RNA) where: Base-Base interactions energy: -439.168 where: short stacking energy: -168.999 Base-Backbone interact. energy: -3.050 local terms energy: -207.210865 where: bonds (distance) C4'-P energy: -43.816 bonds (distance) P-C4' energy: -41.698 flat angles C4'-P-C4' energy: -39.316 flat angles P-C4'-P energy: -34.491 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: 4, replica: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -767.222341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.222341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.622341 (E_RNA) where: Base-Base interactions energy: -420.686 where: short stacking energy: -161.871 Base-Backbone interact. energy: -3.032 local terms energy: -213.904772 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -39.521 flat angles P-C4'-P energy: -35.088 tors. eta vs tors. theta energy: -49.561 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: 5, replica: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -769.951483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.951483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.551483 (E_RNA) where: Base-Base interactions energy: -425.706 where: short stacking energy: -168.870 Base-Backbone interact. energy: -2.648 local terms energy: -210.197003 where: bonds (distance) C4'-P energy: -44.340 bonds (distance) P-C4' energy: -40.282 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -35.719 tors. eta vs tors. theta energy: -46.585 Dist. restrs. and SS energy: -131.400 (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: 350 Temperature: 1.150000 Total energy: -771.386039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.386039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.986039 (E_RNA) where: Base-Base interactions energy: -423.555 where: short stacking energy: -159.627 Base-Backbone interact. energy: -3.146 local terms energy: -213.284614 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -43.787 flat angles P-C4'-P energy: -33.543 tors. eta vs tors. theta energy: -46.162 Dist. restrs. and SS energy: -131.400 (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: 350 Temperature: 1.200000 Total energy: -768.874184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.874184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.474184 (E_RNA) where: Base-Base interactions energy: -422.871 where: short stacking energy: -167.671 Base-Backbone interact. energy: -3.001 local terms energy: -211.602748 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -44.673 flat angles C4'-P-C4' energy: -40.940 flat angles P-C4'-P energy: -33.891 tors. eta vs tors. theta energy: -47.136 Dist. restrs. and SS energy: -131.400 (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: 350 Temperature: 1.250000 Total energy: -755.766275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.766275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.966275 (E_RNA) where: Base-Base interactions energy: -420.647 where: short stacking energy: -165.270 Base-Backbone interact. energy: -3.730 local terms energy: -203.589154 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -37.830 flat angles C4'-P-C4' energy: -44.945 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: -43.594 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: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -747.487354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.487354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.687354 (E_RNA) where: Base-Base interactions energy: -410.222 where: short stacking energy: -157.435 Base-Backbone interact. energy: -2.985 local terms energy: -206.480548 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -44.793 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -45.111 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: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -746.457911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.457911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.857911 (E_RNA) where: Base-Base interactions energy: -405.427 where: short stacking energy: -152.722 Base-Backbone interact. energy: -3.256 local terms energy: -208.175356 where: bonds (distance) C4'-P energy: -43.352 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -44.723 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -43.989 Dist. restrs. and SS energy: -129.600 (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: 351 Temperature: 0.900000 Total energy: -794.943171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.943171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.543171 (E_RNA) where: Base-Base interactions energy: -439.148 where: short stacking energy: -173.660 Base-Backbone interact. energy: -2.725 local terms energy: -221.669955 where: bonds (distance) C4'-P energy: -45.678 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -46.173 flat angles P-C4'-P energy: -35.063 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: -131.400 (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: 351 Temperature: 0.950000 Total energy: -783.018805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.018805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.618805 (E_RNA) where: Base-Base interactions energy: -433.639 where: short stacking energy: -164.863 Base-Backbone interact. energy: -2.966 local terms energy: -215.013913 where: bonds (distance) C4'-P energy: -46.473 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -42.816 flat angles P-C4'-P energy: -36.939 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: 3, replica: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -779.677545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.677545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.277545 (E_RNA) where: Base-Base interactions energy: -436.506 where: short stacking energy: -164.478 Base-Backbone interact. energy: -3.018 local terms energy: -208.753253 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -45.380 flat angles P-C4'-P energy: -33.311 tors. eta vs tors. theta energy: -44.902 Dist. restrs. and SS energy: -131.400 (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: 351 Temperature: 1.050000 Total energy: -767.962696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.962696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.762696 (E_RNA) where: Base-Base interactions energy: -420.405 where: short stacking energy: -167.115 Base-Backbone interact. energy: -2.934 local terms energy: -211.423465 where: bonds (distance) C4'-P energy: -46.031 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -47.195 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: 5, replica: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -768.382816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.382816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.182816 (E_RNA) where: Base-Base interactions energy: -420.130 where: short stacking energy: -164.484 Base-Backbone interact. energy: -3.204 local terms energy: -211.848767 where: bonds (distance) C4'-P energy: -44.647 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -41.465 flat angles P-C4'-P energy: -35.546 tors. eta vs tors. theta energy: -46.363 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: 6, replica: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -767.354031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.354031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.954031 (E_RNA) where: Base-Base interactions energy: -418.953 where: short stacking energy: -162.604 Base-Backbone interact. energy: -2.973 local terms energy: -214.027971 where: bonds (distance) C4'-P energy: -48.498 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -44.318 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -45.570 Dist. restrs. and SS energy: -131.400 (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: 351 Temperature: 1.200000 Total energy: -770.020381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.020381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.620381 (E_RNA) where: Base-Base interactions energy: -425.992 where: short stacking energy: -161.946 Base-Backbone interact. energy: -3.062 local terms energy: -209.566053 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -44.175 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -42.445 Dist. restrs. and SS energy: -131.400 (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: 351 Temperature: 1.250000 Total energy: -763.634350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.634350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.034350 (E_RNA) where: Base-Base interactions energy: -425.653 where: short stacking energy: -167.345 Base-Backbone interact. energy: -2.876 local terms energy: -205.505449 where: bonds (distance) C4'-P energy: -41.651 bonds (distance) P-C4' energy: -39.402 flat angles C4'-P-C4' energy: -43.031 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: -129.600 (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: 351 Temperature: 1.300000 Total energy: -749.123243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.123243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.923243 (E_RNA) where: Base-Base interactions energy: -404.449 where: short stacking energy: -154.753 Base-Backbone interact. energy: -2.994 local terms energy: -208.480831 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -42.329 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -30.686 tors. eta vs tors. theta energy: -46.373 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: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -747.596520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.596520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.396520 (E_RNA) where: Base-Base interactions energy: -406.483 where: short stacking energy: -151.169 Base-Backbone interact. energy: -2.799 local terms energy: -205.114325 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -42.207 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -41.931 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -777.257014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.257014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.857014 (E_RNA) where: Base-Base interactions energy: -425.603 where: short stacking energy: -166.522 Base-Backbone interact. energy: -3.162 local terms energy: -217.092253 where: bonds (distance) C4'-P energy: -44.114 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -46.531 flat angles P-C4'-P energy: -34.144 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: -131.400 (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: 352 Temperature: 0.950000 Total energy: -778.641918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.641918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.241918 (E_RNA) where: Base-Base interactions energy: -426.353 where: short stacking energy: -161.456 Base-Backbone interact. energy: -3.079 local terms energy: -217.809803 where: bonds (distance) C4'-P energy: -45.348 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -45.733 flat angles P-C4'-P energy: -33.415 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: -131.400 (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: 352 Temperature: 1.000000 Total energy: -768.443484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.443484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.443484 (E_RNA) where: Base-Base interactions energy: -431.673 where: short stacking energy: -169.152 Base-Backbone interact. energy: -3.019 local terms energy: -207.751663 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -42.698 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -780.261123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.261123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.061123 (E_RNA) where: Base-Base interactions energy: -428.472 where: short stacking energy: -166.419 Base-Backbone interact. energy: -2.998 local terms energy: -215.591651 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -45.704 flat angles P-C4'-P energy: -35.156 tors. eta vs tors. theta energy: -47.290 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: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -764.368035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.368035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.168035 (E_RNA) where: Base-Base interactions energy: -417.699 where: short stacking energy: -159.721 Base-Backbone interact. energy: -3.259 local terms energy: -210.210002 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -43.653 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -46.547 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: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -756.504733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.504733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.104733 (E_RNA) where: Base-Base interactions energy: -410.515 where: short stacking energy: -159.706 Base-Backbone interact. energy: -3.037 local terms energy: -211.552314 where: bonds (distance) C4'-P energy: -44.891 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -43.061 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -45.370 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: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -762.110499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.110499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.310499 (E_RNA) where: Base-Base interactions energy: -417.363 where: short stacking energy: -157.499 Base-Backbone interact. energy: -2.907 local terms energy: -214.040327 where: bonds (distance) C4'-P energy: -45.695 bonds (distance) P-C4' energy: -43.874 flat angles C4'-P-C4' energy: -44.872 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -45.741 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: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -753.109905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.109905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.509905 (E_RNA) where: Base-Base interactions energy: -415.656 where: short stacking energy: -159.629 Base-Backbone interact. energy: -3.087 local terms energy: -204.766161 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -42.961 flat angles C4'-P-C4' energy: -42.324 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -46.000 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: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -745.921088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.921088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.121088 (E_RNA) where: Base-Base interactions energy: -405.924 where: short stacking energy: -152.508 Base-Backbone interact. energy: -4.106 local terms energy: -208.091852 where: bonds (distance) C4'-P energy: -43.917 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -44.089 flat angles P-C4'-P energy: -34.510 tors. eta vs tors. theta energy: -44.649 Dist. restrs. and SS energy: -127.800 (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: 352 Temperature: 1.350000 Total energy: -733.163105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.163105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.363105 (E_RNA) where: Base-Base interactions energy: -397.038 where: short stacking energy: -151.792 Base-Backbone interact. energy: -3.009 local terms energy: -205.316496 where: bonds (distance) C4'-P energy: -45.783 bonds (distance) P-C4' energy: -41.579 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -34.099 tors. eta vs tors. theta energy: -40.906 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: 1, replica: 1 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -776.030283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.030283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.830283 (E_RNA) where: Base-Base interactions energy: -432.978 where: short stacking energy: -166.837 Base-Backbone interact. energy: -3.341 local terms energy: -206.511112 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -40.332 flat angles C4'-P-C4' energy: -41.331 flat angles P-C4'-P energy: -32.709 tors. eta vs tors. theta energy: -47.499 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: 2, replica: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -777.742611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.742611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.342611 (E_RNA) where: Base-Base interactions energy: -424.911 where: short stacking energy: -164.020 Base-Backbone interact. energy: -3.161 local terms energy: -218.270914 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -43.041 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: -131.400 (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: 353 Temperature: 1.000000 Total energy: -770.719430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.719430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.119430 (E_RNA) where: Base-Base interactions energy: -431.757 where: short stacking energy: -166.559 Base-Backbone interact. energy: -2.953 local terms energy: -206.409703 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -38.344 flat angles P-C4'-P energy: -34.788 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: -129.600 (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: 353 Temperature: 1.050000 Total energy: -763.953195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.953195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.553195 (E_RNA) where: Base-Base interactions energy: -428.240 where: short stacking energy: -160.806 Base-Backbone interact. energy: -3.095 local terms energy: -201.218507 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -35.873 flat angles C4'-P-C4' energy: -43.466 flat angles P-C4'-P energy: -27.666 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: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -771.042995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.042995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.642995 (E_RNA) where: Base-Base interactions energy: -426.417 where: short stacking energy: -156.954 Base-Backbone interact. energy: -3.346 local terms energy: -209.880375 where: bonds (distance) C4'-P energy: -46.884 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -41.545 flat angles P-C4'-P energy: -30.737 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: -131.400 (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: 353 Temperature: 1.150000 Total energy: -759.378593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.378593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.978593 (E_RNA) where: Base-Base interactions energy: -420.280 where: short stacking energy: -158.488 Base-Backbone interact. energy: -2.938 local terms energy: -204.761289 where: bonds (distance) C4'-P energy: -40.206 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -41.654 flat angles P-C4'-P energy: -35.113 tors. eta vs tors. theta energy: -44.244 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: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -761.736977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.736977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.536977 (E_RNA) where: Base-Base interactions energy: -414.985 where: short stacking energy: -162.937 Base-Backbone interact. energy: -3.497 local terms energy: -210.054487 where: bonds (distance) C4'-P energy: -46.921 bonds (distance) P-C4' energy: -38.908 flat angles C4'-P-C4' energy: -43.809 flat angles P-C4'-P energy: -33.404 tors. eta vs tors. theta energy: -47.013 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: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -770.629876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.629876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.429876 (E_RNA) where: Base-Base interactions energy: -422.918 where: short stacking energy: -164.545 Base-Backbone interact. energy: -2.884 local terms energy: -211.627188 where: bonds (distance) C4'-P energy: -43.463 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -42.027 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -48.640 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: 9, replica: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -759.429037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.429037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.829037 (E_RNA) where: Base-Base interactions energy: -413.310 where: short stacking energy: -159.169 Base-Backbone interact. energy: -3.639 local terms energy: -212.879643 where: bonds (distance) C4'-P energy: -46.006 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -41.658 flat angles P-C4'-P energy: -33.428 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: -129.600 (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: -759.632436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.632436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.232436 (E_RNA) where: Base-Base interactions energy: -428.395 where: short stacking energy: -168.618 Base-Backbone interact. energy: -3.045 local terms energy: -196.791661 where: bonds (distance) C4'-P energy: -38.951 bonds (distance) P-C4' energy: -40.350 flat angles C4'-P-C4' energy: -43.303 flat angles P-C4'-P energy: -29.215 tors. eta vs tors. theta energy: -44.972 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: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -786.879530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.879530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.279530 (E_RNA) where: Base-Base interactions energy: -441.618 where: short stacking energy: -170.799 Base-Backbone interact. energy: -2.986 local terms energy: -212.674967 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -44.289 flat angles C4'-P-C4' energy: -42.774 flat angles P-C4'-P energy: -32.873 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: 2, replica: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -775.115269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.115269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.115269 (E_RNA) where: Base-Base interactions energy: -427.876 where: short stacking energy: -162.884 Base-Backbone interact. energy: -3.050 local terms energy: -218.189178 where: bonds (distance) C4'-P energy: -47.144 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -46.393 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -775.100551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.100551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.900551 (E_RNA) where: Base-Base interactions energy: -422.247 where: short stacking energy: -160.915 Base-Backbone interact. energy: -2.955 local terms energy: -216.698333 where: bonds (distance) C4'-P energy: -45.949 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -46.721 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: -49.176 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: 354 Temperature: 1.050000 Total energy: -767.077455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.077455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.877455 (E_RNA) where: Base-Base interactions energy: -422.964 where: short stacking energy: -162.180 Base-Backbone interact. energy: -3.038 local terms energy: -207.875853 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -40.195 flat angles C4'-P-C4' energy: -40.829 flat angles P-C4'-P energy: -34.618 tors. eta vs tors. theta energy: -46.024 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: 354 Temperature: 1.100000 Total energy: -766.198961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.198961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.798961 (E_RNA) where: Base-Base interactions energy: -427.283 where: short stacking energy: -168.340 Base-Backbone interact. energy: -1.889 local terms energy: -205.627142 where: bonds (distance) C4'-P energy: -42.967 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -42.822 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -46.512 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: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -770.143084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.143084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.543084 (E_RNA) where: Base-Base interactions energy: -432.353 where: short stacking energy: -162.109 Base-Backbone interact. energy: -3.052 local terms energy: -205.138099 where: bonds (distance) C4'-P energy: -44.616 bonds (distance) P-C4' energy: -38.391 flat angles C4'-P-C4' energy: -43.766 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -45.267 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: 7, replica: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -764.711800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.711800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.311800 (E_RNA) where: Base-Base interactions energy: -419.970 where: short stacking energy: -156.576 Base-Backbone interact. energy: -3.076 local terms energy: -210.266290 where: bonds (distance) C4'-P energy: -47.025 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -43.036 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -45.323 Dist. restrs. and SS energy: -131.400 (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: 354 Temperature: 1.250000 Total energy: -752.992306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.992306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.792306 (E_RNA) where: Base-Base interactions energy: -410.502 where: short stacking energy: -158.359 Base-Backbone interact. energy: -2.557 local terms energy: -206.734214 where: bonds (distance) C4'-P energy: -45.489 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -41.496 flat angles P-C4'-P energy: -31.402 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: 9, replica: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -756.659267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.659267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.459267 (E_RNA) where: Base-Base interactions energy: -412.063 where: short stacking energy: -157.119 Base-Backbone interact. energy: -3.032 local terms energy: -208.364279 where: bonds (distance) C4'-P energy: -40.118 bonds (distance) P-C4' energy: -41.353 flat angles C4'-P-C4' energy: -44.750 flat angles P-C4'-P energy: -35.312 tors. eta vs tors. theta energy: -46.832 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: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -752.262607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.262607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.662607 (E_RNA) where: Base-Base interactions energy: -413.909 where: short stacking energy: -155.881 Base-Backbone interact. energy: -2.980 local terms energy: -205.773074 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -41.967 flat angles C4'-P-C4' energy: -38.557 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -47.134 Dist. restrs. and SS energy: -129.600 (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: 355 Temperature: 0.900000 Total energy: -783.693705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.693705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.293705 (E_RNA) where: Base-Base interactions energy: -436.546 where: short stacking energy: -170.842 Base-Backbone interact. energy: -2.920 local terms energy: -212.827038 where: bonds (distance) C4'-P energy: -45.932 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -44.542 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -43.434 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: 2, replica: 3 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -778.161743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.161743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.961743 (E_RNA) where: Base-Base interactions energy: -430.093 where: short stacking energy: -161.940 Base-Backbone interact. energy: -3.554 local terms energy: -211.315185 where: bonds (distance) C4'-P energy: -44.274 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -43.665 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -765.883764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.883764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.283764 (E_RNA) where: Base-Base interactions energy: -417.157 where: short stacking energy: -159.016 Base-Backbone interact. energy: -3.142 local terms energy: -215.985712 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -45.948 flat angles P-C4'-P energy: -35.126 tors. eta vs tors. theta energy: -44.210 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: 4, replica: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -765.450693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.450693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.450693 (E_RNA) where: Base-Base interactions energy: -427.520 where: short stacking energy: -152.357 Base-Backbone interact. energy: -3.313 local terms energy: -208.616893 where: bonds (distance) C4'-P energy: -45.758 bonds (distance) P-C4' energy: -44.384 flat angles C4'-P-C4' energy: -44.905 flat angles P-C4'-P energy: -31.508 tors. eta vs tors. theta energy: -42.062 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: 5, replica: 4 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -768.715000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.715000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.315000 (E_RNA) where: Base-Base interactions energy: -424.070 where: short stacking energy: -165.426 Base-Backbone interact. energy: -3.015 local terms energy: -210.230208 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -43.623 flat angles C4'-P-C4' energy: -45.553 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: -131.400 (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: 355 Temperature: 1.150000 Total energy: -773.921445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.921445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.521445 (E_RNA) where: Base-Base interactions energy: -427.570 where: short stacking energy: -160.011 Base-Backbone interact. energy: -2.992 local terms energy: -211.959846 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -42.549 flat angles P-C4'-P energy: -33.926 tors. eta vs tors. theta energy: -45.484 Dist. restrs. and SS energy: -131.400 (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: 355 Temperature: 1.200000 Total energy: -765.498380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.498380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.098380 (E_RNA) where: Base-Base interactions energy: -422.599 where: short stacking energy: -162.188 Base-Backbone interact. energy: -3.307 local terms energy: -208.192108 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -42.250 flat angles P-C4'-P energy: -32.128 tors. eta vs tors. theta energy: -46.083 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: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -760.587955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.587955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.987955 (E_RNA) where: Base-Base interactions energy: -415.254 where: short stacking energy: -156.953 Base-Backbone interact. energy: -3.331 local terms energy: -212.403433 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -44.988 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -46.801 Dist. restrs. and SS energy: -129.600 (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: 355 Temperature: 1.300000 Total energy: -741.702024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.702024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.502024 (E_RNA) where: Base-Base interactions energy: -404.214 where: short stacking energy: -159.736 Base-Backbone interact. energy: -2.936 local terms energy: -201.351737 where: bonds (distance) C4'-P energy: -42.711 bonds (distance) P-C4' energy: -41.811 flat angles C4'-P-C4' energy: -38.669 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -46.250 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: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -740.979244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.979244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.979244 (E_RNA) where: Base-Base interactions energy: -407.626 where: short stacking energy: -165.723 Base-Backbone interact. energy: -2.976 local terms energy: -204.377142 where: bonds (distance) C4'-P energy: -48.242 bonds (distance) P-C4' energy: -39.107 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -44.692 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -785.428688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.428688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.028688 (E_RNA) where: Base-Base interactions energy: -439.916 where: short stacking energy: -174.201 Base-Backbone interact. energy: -3.499 local terms energy: -210.614066 where: bonds (distance) C4'-P energy: -42.143 bonds (distance) P-C4' energy: -43.606 flat angles C4'-P-C4' energy: -42.534 flat angles P-C4'-P energy: -32.134 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: -131.400 (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: 356 Temperature: 0.950000 Total energy: -775.133512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.133512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.733512 (E_RNA) where: Base-Base interactions energy: -428.379 where: short stacking energy: -168.144 Base-Backbone interact. energy: -3.098 local terms energy: -212.256802 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -41.933 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: -131.400 (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: 356 Temperature: 1.000000 Total energy: -773.093981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.093981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.493981 (E_RNA) where: Base-Base interactions energy: -429.357 where: short stacking energy: -167.549 Base-Backbone interact. energy: -3.075 local terms energy: -211.061322 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -43.422 flat angles C4'-P-C4' energy: -43.657 flat angles P-C4'-P energy: -34.708 tors. eta vs tors. theta energy: -46.083 Dist. restrs. and SS energy: -129.600 (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: 356 Temperature: 1.050000 Total energy: -768.864360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.864360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.464360 (E_RNA) where: Base-Base interactions energy: -420.684 where: short stacking energy: -166.302 Base-Backbone interact. energy: -3.931 local terms energy: -212.849491 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -41.037 flat angles C4'-P-C4' energy: -44.519 flat angles P-C4'-P energy: -34.934 tors. eta vs tors. theta energy: -46.756 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: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -775.500314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.500314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.300314 (E_RNA) where: Base-Base interactions energy: -429.988 where: short stacking energy: -170.283 Base-Backbone interact. energy: -2.981 local terms energy: -209.331969 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -43.204 flat angles C4'-P-C4' energy: -36.708 flat angles P-C4'-P energy: -34.760 tors. eta vs tors. theta energy: -50.302 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: 6, replica: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -760.834810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.834810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.434810 (E_RNA) where: Base-Base interactions energy: -426.686 where: short stacking energy: -157.226 Base-Backbone interact. energy: -2.992 local terms energy: -199.756404 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -40.553 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -45.180 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: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -758.380483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.380483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.380483 (E_RNA) where: Base-Base interactions energy: -416.267 where: short stacking energy: -155.563 Base-Backbone interact. energy: -3.232 local terms energy: -212.882141 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -41.570 flat angles P-C4'-P energy: -33.475 tors. eta vs tors. theta energy: -47.116 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -753.456186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.456186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.056186 (E_RNA) where: Base-Base interactions energy: -412.774 where: short stacking energy: -152.169 Base-Backbone interact. energy: -3.011 local terms energy: -206.271113 where: bonds (distance) C4'-P energy: -42.458 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -43.877 flat angles P-C4'-P energy: -33.874 tors. eta vs tors. theta energy: -45.467 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: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -742.578071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.578071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.178071 (E_RNA) where: Base-Base interactions energy: -400.572 where: short stacking energy: -157.039 Base-Backbone interact. energy: -2.920 local terms energy: -207.686065 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -43.140 flat angles C4'-P-C4' energy: -44.351 flat angles P-C4'-P energy: -32.500 tors. eta vs tors. theta energy: -43.574 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: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -737.932909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.932909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.332909 (E_RNA) where: Base-Base interactions energy: -407.073 where: short stacking energy: -154.798 Base-Backbone interact. energy: -3.145 local terms energy: -198.114984 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -40.732 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -43.771 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: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -786.048205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.048205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.648205 (E_RNA) where: Base-Base interactions energy: -434.692 where: short stacking energy: -168.574 Base-Backbone interact. energy: -2.928 local terms energy: -217.028466 where: bonds (distance) C4'-P energy: -47.091 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -42.753 flat angles P-C4'-P energy: -34.513 tors. eta vs tors. theta energy: -47.456 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: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -774.359799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.359799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.359799 (E_RNA) where: Base-Base interactions energy: -442.187 where: short stacking energy: -164.766 Base-Backbone interact. energy: -2.241 local terms energy: -203.932438 where: bonds (distance) C4'-P energy: -44.610 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -39.962 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -45.578 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -774.724808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.724808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.324808 (E_RNA) where: Base-Base interactions energy: -422.013 where: short stacking energy: -166.762 Base-Backbone interact. energy: -2.241 local terms energy: -219.070806 where: bonds (distance) C4'-P energy: -48.002 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -44.349 flat angles P-C4'-P energy: -32.483 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: -131.400 (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: 357 Temperature: 1.050000 Total energy: -771.590559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.590559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.190559 (E_RNA) where: Base-Base interactions energy: -430.532 where: short stacking energy: -167.483 Base-Backbone interact. energy: -3.030 local terms energy: -206.628754 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -38.171 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -48.117 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: 5, replica: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -765.660454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.660454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.060454 (E_RNA) where: Base-Base interactions energy: -418.346 where: short stacking energy: -159.674 Base-Backbone interact. energy: -2.997 local terms energy: -214.717633 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -43.175 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -35.242 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: -129.600 (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: 357 Temperature: 1.150000 Total energy: -761.866148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.866148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.866148 (E_RNA) where: Base-Base interactions energy: -419.096 where: short stacking energy: -171.019 Base-Backbone interact. energy: -2.945 local terms energy: -213.825278 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -43.879 flat angles P-C4'-P energy: -34.781 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -760.534400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.534400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.334400 (E_RNA) where: Base-Base interactions energy: -419.436 where: short stacking energy: -160.902 Base-Backbone interact. energy: -2.954 local terms energy: -213.944469 where: bonds (distance) C4'-P energy: -45.245 bonds (distance) P-C4' energy: -42.480 flat angles C4'-P-C4' energy: -45.404 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -743.744563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.744563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.144563 (E_RNA) where: Base-Base interactions energy: -403.333 where: short stacking energy: -159.205 Base-Backbone interact. energy: -3.797 local terms energy: -207.014839 where: bonds (distance) C4'-P energy: -46.259 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -46.184 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -43.099 Dist. restrs. and SS energy: -129.600 (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: 357 Temperature: 1.300000 Total energy: -760.650570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.650570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.250570 (E_RNA) where: Base-Base interactions energy: -421.756 where: short stacking energy: -158.506 Base-Backbone interact. energy: -2.720 local terms energy: -204.774406 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -42.471 flat angles C4'-P-C4' energy: -40.608 flat angles P-C4'-P energy: -31.686 tors. eta vs tors. theta energy: -43.909 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: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -737.576154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.576154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.976154 (E_RNA) where: Base-Base interactions energy: -401.802 where: short stacking energy: -153.477 Base-Backbone interact. energy: -2.906 local terms energy: -203.267512 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -42.548 Dist. restrs. and SS energy: -129.600 (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: 358 Temperature: 0.900000 Total energy: -782.506808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.506808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.906808 (E_RNA) where: Base-Base interactions energy: -431.190 where: short stacking energy: -165.812 Base-Backbone interact. energy: -2.883 local terms energy: -218.833434 where: bonds (distance) C4'-P energy: -47.458 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -34.831 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: -129.600 (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: 358 Temperature: 0.950000 Total energy: -782.368209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.368209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.968209 (E_RNA) where: Base-Base interactions energy: -438.545 where: short stacking energy: -172.506 Base-Backbone interact. energy: -3.027 local terms energy: -209.395728 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -37.977 flat angles P-C4'-P energy: -33.401 tors. eta vs tors. theta energy: -47.668 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: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -778.324358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.324358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.924358 (E_RNA) where: Base-Base interactions energy: -432.326 where: short stacking energy: -164.291 Base-Backbone interact. energy: -3.026 local terms energy: -211.572367 where: bonds (distance) C4'-P energy: -41.622 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -35.107 tors. eta vs tors. theta energy: -48.537 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: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -777.345289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.345289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.945289 (E_RNA) where: Base-Base interactions energy: -433.201 where: short stacking energy: -168.749 Base-Backbone interact. energy: -2.890 local terms energy: -209.854461 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -44.166 flat angles P-C4'-P energy: -33.547 tors. eta vs tors. theta energy: -48.888 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: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -773.783363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.783363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.383363 (E_RNA) where: Base-Base interactions energy: -420.636 where: short stacking energy: -165.760 Base-Backbone interact. energy: -2.975 local terms energy: -218.772454 where: bonds (distance) C4'-P energy: -46.632 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -45.560 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -51.260 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: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -764.766322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.766322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.566322 (E_RNA) where: Base-Base interactions energy: -416.711 where: short stacking energy: -159.093 Base-Backbone interact. energy: -2.909 local terms energy: -211.946084 where: bonds (distance) C4'-P energy: -47.318 bonds (distance) P-C4' energy: -42.234 flat angles C4'-P-C4' energy: -42.932 flat angles P-C4'-P energy: -34.874 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: 7, replica: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -758.866940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.866940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.866940 (E_RNA) where: Base-Base interactions energy: -422.196 where: short stacking energy: -169.054 Base-Backbone interact. energy: -2.852 local terms energy: -207.819467 where: bonds (distance) C4'-P energy: -43.724 bonds (distance) P-C4' energy: -39.090 flat angles C4'-P-C4' energy: -46.257 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -749.857513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.857513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.457513 (E_RNA) where: Base-Base interactions energy: -404.977 where: short stacking energy: -153.400 Base-Backbone interact. energy: -3.286 local terms energy: -210.194866 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -43.572 flat angles P-C4'-P energy: -32.118 tors. eta vs tors. theta energy: -44.711 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: 9, replica: 10 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -752.166465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.166465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.566465 (E_RNA) where: Base-Base interactions energy: -416.111 where: short stacking energy: -155.738 Base-Backbone interact. energy: -3.417 local terms energy: -203.038384 where: bonds (distance) C4'-P energy: -43.290 bonds (distance) P-C4' energy: -42.197 flat angles C4'-P-C4' energy: -41.874 flat angles P-C4'-P energy: -32.652 tors. eta vs tors. theta energy: -43.026 Dist. restrs. and SS energy: -129.600 (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: 358 Temperature: 1.350000 Total energy: -750.222624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.222624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.422624 (E_RNA) where: Base-Base interactions energy: -411.150 where: short stacking energy: -157.650 Base-Backbone interact. energy: -3.342 local terms energy: -207.930273 where: bonds (distance) C4'-P energy: -44.614 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -41.239 flat angles P-C4'-P energy: -32.298 tors. eta vs tors. theta energy: -46.158 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: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -780.127940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.127940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.727940 (E_RNA) where: Base-Base interactions energy: -429.434 where: short stacking energy: -169.640 Base-Backbone interact. energy: -3.014 local terms energy: -216.279953 where: bonds (distance) C4'-P energy: -46.457 bonds (distance) P-C4' energy: -44.286 flat angles C4'-P-C4' energy: -43.693 flat angles P-C4'-P energy: -34.640 tors. eta vs tors. theta energy: -47.204 Dist. restrs. and SS energy: -131.400 (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: 359 Temperature: 0.950000 Total energy: -784.100727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.100727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.700727 (E_RNA) where: Base-Base interactions energy: -437.812 where: short stacking energy: -168.853 Base-Backbone interact. energy: -3.813 local terms energy: -211.075558 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -40.458 flat angles C4'-P-C4' energy: -44.998 flat angles P-C4'-P energy: -34.903 tors. eta vs tors. theta energy: -45.182 Dist. restrs. and SS energy: -131.400 (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: 359 Temperature: 1.000000 Total energy: -778.542083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.542083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.142083 (E_RNA) where: Base-Base interactions energy: -439.508 where: short stacking energy: -174.446 Base-Backbone interact. energy: -4.323 local terms energy: -203.311276 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -36.237 flat angles C4'-P-C4' energy: -39.447 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -49.559 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: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -773.517681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.517681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.117681 (E_RNA) where: Base-Base interactions energy: -422.377 where: short stacking energy: -165.040 Base-Backbone interact. energy: -5.567 local terms energy: -214.173587 where: bonds (distance) C4'-P energy: -46.760 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -41.889 flat angles P-C4'-P energy: -33.966 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: 5, replica: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -773.748390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.748390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.348390 (E_RNA) where: Base-Base interactions energy: -426.623 where: short stacking energy: -164.485 Base-Backbone interact. energy: -3.019 local terms energy: -212.706200 where: bonds (distance) C4'-P energy: -44.400 bonds (distance) P-C4' energy: -40.066 flat angles C4'-P-C4' energy: -45.468 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -49.032 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: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -771.198352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.198352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.798352 (E_RNA) where: Base-Base interactions energy: -425.470 where: short stacking energy: -170.347 Base-Backbone interact. energy: -4.113 local terms energy: -210.215880 where: bonds (distance) C4'-P energy: -41.273 bonds (distance) P-C4' energy: -41.542 flat angles C4'-P-C4' energy: -42.374 flat angles P-C4'-P energy: -35.044 tors. eta vs tors. theta energy: -49.982 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: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -759.448580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.448580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.048580 (E_RNA) where: Base-Base interactions energy: -417.267 where: short stacking energy: -151.965 Base-Backbone interact. energy: -3.586 local terms energy: -207.196376 where: bonds (distance) C4'-P energy: -43.729 bonds (distance) P-C4' energy: -43.011 flat angles C4'-P-C4' energy: -44.536 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -43.018 Dist. restrs. and SS energy: -131.400 (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: 359 Temperature: 1.250000 Total energy: -761.094019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.094019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.694019 (E_RNA) where: Base-Base interactions energy: -418.461 where: short stacking energy: -161.222 Base-Backbone interact. energy: -3.395 local terms energy: -207.838059 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -41.091 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: -131.400 (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: 359 Temperature: 1.300000 Total energy: -758.811716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.811716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.211716 (E_RNA) where: Base-Base interactions energy: -420.068 where: short stacking energy: -163.305 Base-Backbone interact. energy: -3.403 local terms energy: -205.740668 where: bonds (distance) C4'-P energy: -39.461 bonds (distance) P-C4' energy: -43.315 flat angles C4'-P-C4' energy: -42.936 flat angles P-C4'-P energy: -33.587 tors. eta vs tors. theta energy: -46.441 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: 10, replica: 6 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -753.251271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.251271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.651271 (E_RNA) where: Base-Base interactions energy: -412.467 where: short stacking energy: -154.784 Base-Backbone interact. energy: -3.227 local terms energy: -207.957032 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -43.219 flat angles C4'-P-C4' energy: -38.817 flat angles P-C4'-P energy: -32.960 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: -129.600 (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: 360 Temperature: 0.900000 Total energy: -779.140105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.140105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.940105 (E_RNA) where: Base-Base interactions energy: -435.791 where: short stacking energy: -164.888 Base-Backbone interact. energy: -2.981 local terms energy: -207.167997 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -38.230 flat angles C4'-P-C4' energy: -43.511 flat angles P-C4'-P energy: -32.628 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: 360 Temperature: 0.950000 Total energy: -777.678065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.678065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.278065 (E_RNA) where: Base-Base interactions energy: -427.857 where: short stacking energy: -162.594 Base-Backbone interact. energy: -3.533 local terms energy: -214.888590 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -44.922 flat angles C4'-P-C4' energy: -42.372 flat angles P-C4'-P energy: -33.652 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: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -766.875219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.875219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.675219 (E_RNA) where: Base-Base interactions energy: -413.159 where: short stacking energy: -151.060 Base-Backbone interact. energy: -3.159 local terms energy: -217.357218 where: bonds (distance) C4'-P energy: -48.937 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -44.713 flat angles P-C4'-P energy: -33.618 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: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -768.506901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.506901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.306901 (E_RNA) where: Base-Base interactions energy: -421.620 where: short stacking energy: -161.167 Base-Backbone interact. energy: -2.913 local terms energy: -210.773116 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -44.333 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -47.206 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: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -766.108254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.108254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.508254 (E_RNA) where: Base-Base interactions energy: -424.376 where: short stacking energy: -150.600 Base-Backbone interact. energy: -3.513 local terms energy: -208.619446 where: bonds (distance) C4'-P energy: -44.196 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -41.614 flat angles P-C4'-P energy: -34.495 tors. eta vs tors. theta energy: -43.829 Dist. restrs. and SS energy: -129.600 (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: 360 Temperature: 1.150000 Total energy: -765.394694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.394694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.994694 (E_RNA) where: Base-Base interactions energy: -423.969 where: short stacking energy: -155.073 Base-Backbone interact. energy: -3.002 local terms energy: -207.024155 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -39.013 flat angles P-C4'-P energy: -34.398 tors. eta vs tors. theta energy: -45.799 Dist. restrs. and SS energy: -131.400 (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: 360 Temperature: 1.200000 Total energy: -755.383354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.383354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.383354 (E_RNA) where: Base-Base interactions energy: -412.162 where: short stacking energy: -166.933 Base-Backbone interact. energy: -2.994 local terms energy: -214.227751 where: bonds (distance) C4'-P energy: -45.989 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -32.235 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -771.511710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.511710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.311710 (E_RNA) where: Base-Base interactions energy: -422.328 where: short stacking energy: -168.650 Base-Backbone interact. energy: -3.066 local terms energy: -212.917423 where: bonds (distance) C4'-P energy: -47.132 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -42.657 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -46.673 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: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -754.998658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.998658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.598658 (E_RNA) where: Base-Base interactions energy: -413.557 where: short stacking energy: -154.135 Base-Backbone interact. energy: -2.961 local terms energy: -207.080874 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -42.215 flat angles P-C4'-P energy: -33.670 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: 10, replica: 6 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -736.748582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.748582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.548582 (E_RNA) where: Base-Base interactions energy: -398.857 where: short stacking energy: -158.214 Base-Backbone interact. energy: -3.058 local terms energy: -201.632768 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -40.037 flat angles C4'-P-C4' energy: -42.846 flat angles P-C4'-P energy: -34.897 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: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -785.676691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.676691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.276691 (E_RNA) where: Base-Base interactions energy: -439.885 where: short stacking energy: -173.288 Base-Backbone interact. energy: -2.939 local terms energy: -211.452473 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -42.714 flat angles P-C4'-P energy: -35.476 tors. eta vs tors. theta energy: -47.866 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: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -782.095772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.095772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.095772 (E_RNA) where: Base-Base interactions energy: -432.270 where: short stacking energy: -166.688 Base-Backbone interact. energy: -2.998 local terms energy: -220.828324 where: bonds (distance) C4'-P energy: -49.040 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -46.166 flat angles P-C4'-P energy: -33.748 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -776.314090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.314090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.914090 (E_RNA) where: Base-Base interactions energy: -427.787 where: short stacking energy: -167.199 Base-Backbone interact. energy: -2.970 local terms energy: -214.156961 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -38.585 flat angles P-C4'-P energy: -36.175 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: -131.400 (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: 361 Temperature: 1.050000 Total energy: -769.724726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.724726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.124726 (E_RNA) where: Base-Base interactions energy: -428.009 where: short stacking energy: -163.587 Base-Backbone interact. energy: -3.106 local terms energy: -209.009161 where: bonds (distance) C4'-P energy: -47.116 bonds (distance) P-C4' energy: -41.685 flat angles C4'-P-C4' energy: -41.738 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -45.409 Dist. restrs. and SS energy: -129.600 (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: -758.653386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.653386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.453386 (E_RNA) where: Base-Base interactions energy: -415.097 where: short stacking energy: -157.037 Base-Backbone interact. energy: -3.150 local terms energy: -207.206195 where: bonds (distance) C4'-P energy: -46.912 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -41.790 flat angles P-C4'-P energy: -32.640 tors. eta vs tors. theta energy: -43.911 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -768.349913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.349913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.549913 (E_RNA) where: Base-Base interactions energy: -424.778 where: short stacking energy: -164.933 Base-Backbone interact. energy: -2.894 local terms energy: -212.878208 where: bonds (distance) C4'-P energy: -44.019 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -44.641 flat angles P-C4'-P energy: -35.329 tors. eta vs tors. theta energy: -46.594 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: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -746.830511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.830511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.230511 (E_RNA) where: Base-Base interactions energy: -403.323 where: short stacking energy: -147.762 Base-Backbone interact. energy: -2.974 local terms energy: -210.933926 where: bonds (distance) C4'-P energy: -44.301 bonds (distance) P-C4' energy: -43.081 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -33.045 tors. eta vs tors. theta energy: -46.966 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: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -751.784301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.784301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.384301 (E_RNA) where: Base-Base interactions energy: -421.046 where: short stacking energy: -158.919 Base-Backbone interact. energy: -3.083 local terms energy: -196.254664 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -41.252 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: 9, replica: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -761.132117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.132117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.532117 (E_RNA) where: Base-Base interactions energy: -420.901 where: short stacking energy: -162.053 Base-Backbone interact. energy: -3.143 local terms energy: -207.488591 where: bonds (distance) C4'-P energy: -45.992 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -41.861 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -43.086 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: 10, replica: 6 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -746.423475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.423475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.223475 (E_RNA) where: Base-Base interactions energy: -416.503 where: short stacking energy: -163.832 Base-Backbone interact. energy: -3.104 local terms energy: -202.616808 where: bonds (distance) C4'-P energy: -42.968 bonds (distance) P-C4' energy: -37.971 flat angles C4'-P-C4' energy: -43.740 flat angles P-C4'-P energy: -30.105 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -779.968722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.968722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.568722 (E_RNA) where: Base-Base interactions energy: -433.271 where: short stacking energy: -164.384 Base-Backbone interact. energy: -3.036 local terms energy: -212.261245 where: bonds (distance) C4'-P energy: -46.176 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -42.236 flat angles P-C4'-P energy: -31.276 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: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -783.284148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.284148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.284148 (E_RNA) where: Base-Base interactions energy: -440.499 where: short stacking energy: -169.363 Base-Backbone interact. energy: -3.036 local terms energy: -213.748600 where: bonds (distance) C4'-P energy: -47.575 bonds (distance) P-C4' energy: -42.471 flat angles C4'-P-C4' energy: -40.988 flat angles P-C4'-P energy: -35.685 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -780.093698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.093698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.493698 (E_RNA) where: Base-Base interactions energy: -434.688 where: short stacking energy: -168.244 Base-Backbone interact. energy: -3.836 local terms energy: -211.969306 where: bonds (distance) C4'-P energy: -48.233 bonds (distance) P-C4' energy: -39.732 flat angles C4'-P-C4' energy: -46.064 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: -129.600 (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: 362 Temperature: 1.050000 Total energy: -786.130692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.130692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.530692 (E_RNA) where: Base-Base interactions energy: -434.612 where: short stacking energy: -170.425 Base-Backbone interact. energy: -5.100 local terms energy: -216.819298 where: bonds (distance) C4'-P energy: -46.243 bonds (distance) P-C4' energy: -44.418 flat angles C4'-P-C4' energy: -42.555 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: -129.600 (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: 362 Temperature: 1.100000 Total energy: -772.967375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.967375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.567375 (E_RNA) where: Base-Base interactions energy: -425.191 where: short stacking energy: -165.212 Base-Backbone interact. energy: -3.107 local terms energy: -213.268995 where: bonds (distance) C4'-P energy: -45.729 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -42.370 flat angles P-C4'-P energy: -35.539 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: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -763.451730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.451730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.851730 (E_RNA) where: Base-Base interactions energy: -421.897 where: short stacking energy: -153.585 Base-Backbone interact. energy: -2.941 local terms energy: -209.013333 where: bonds (distance) C4'-P energy: -42.698 bonds (distance) P-C4' energy: -41.232 flat angles C4'-P-C4' energy: -44.301 flat angles P-C4'-P energy: -32.378 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: -129.600 (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: 362 Temperature: 1.200000 Total energy: -763.155072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.155072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.155072 (E_RNA) where: Base-Base interactions energy: -422.933 where: short stacking energy: -166.586 Base-Backbone interact. energy: -3.001 local terms energy: -211.220939 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -45.048 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -45.019 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -750.019849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.019849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.219849 (E_RNA) where: Base-Base interactions energy: -413.243 where: short stacking energy: -157.121 Base-Backbone interact. energy: -1.960 local terms energy: -207.017256 where: bonds (distance) C4'-P energy: -44.172 bonds (distance) P-C4' energy: -37.914 flat angles C4'-P-C4' energy: -44.445 flat angles P-C4'-P energy: -35.172 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: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -748.184107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.184107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.384107 (E_RNA) where: Base-Base interactions energy: -405.167 where: short stacking energy: -153.376 Base-Backbone interact. energy: -2.859 local terms energy: -212.358786 where: bonds (distance) C4'-P energy: -45.189 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -44.841 flat angles P-C4'-P energy: -33.190 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: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -753.017266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.017266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.617266 (E_RNA) where: Base-Base interactions energy: -414.864 where: short stacking energy: -155.829 Base-Backbone interact. energy: -1.626 local terms energy: -205.127815 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -40.586 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -45.743 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: 1, replica: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -782.188476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.188476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.788476 (E_RNA) where: Base-Base interactions energy: -434.386 where: short stacking energy: -169.204 Base-Backbone interact. energy: -3.128 local terms energy: -213.274259 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -41.312 flat angles P-C4'-P energy: -34.067 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: -131.400 (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: 363 Temperature: 0.950000 Total energy: -784.959771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.959771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.559771 (E_RNA) where: Base-Base interactions energy: -440.085 where: short stacking energy: -167.893 Base-Backbone interact. energy: -2.966 local terms energy: -210.509016 where: bonds (distance) C4'-P energy: -48.055 bonds (distance) P-C4' energy: -41.326 flat angles C4'-P-C4' energy: -42.822 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: -131.400 (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: 363 Temperature: 1.000000 Total energy: -775.162793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.162793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.362793 (E_RNA) where: Base-Base interactions energy: -430.314 where: short stacking energy: -158.501 Base-Backbone interact. energy: -3.104 local terms energy: -213.944548 where: bonds (distance) C4'-P energy: -46.935 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -42.544 flat angles P-C4'-P energy: -35.132 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: 4, replica: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -772.794678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.794678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.394678 (E_RNA) where: Base-Base interactions energy: -430.740 where: short stacking energy: -163.004 Base-Backbone interact. energy: -3.163 local terms energy: -207.491750 where: bonds (distance) C4'-P energy: -45.393 bonds (distance) P-C4' energy: -40.636 flat angles C4'-P-C4' energy: -42.005 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -50.649 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: 5, replica: 7 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -775.484393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.484393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.084393 (E_RNA) where: Base-Base interactions energy: -426.160 where: short stacking energy: -161.093 Base-Backbone interact. energy: -2.987 local terms energy: -214.937542 where: bonds (distance) C4'-P energy: -48.544 bonds (distance) P-C4' energy: -40.345 flat angles C4'-P-C4' energy: -44.841 flat angles P-C4'-P energy: -34.985 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: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -766.960895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.960895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.760895 (E_RNA) where: Base-Base interactions energy: -427.011 where: short stacking energy: -172.833 Base-Backbone interact. energy: -1.619 local terms energy: -205.130479 where: bonds (distance) C4'-P energy: -43.171 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -42.163 flat angles P-C4'-P energy: -31.669 tors. eta vs tors. theta energy: -47.100 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: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -766.376075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.376075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.576075 (E_RNA) where: Base-Base interactions energy: -419.089 where: short stacking energy: -160.230 Base-Backbone interact. energy: -3.891 local terms energy: -215.595699 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -46.842 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -47.149 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: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -752.154972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.154972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.754972 (E_RNA) where: Base-Base interactions energy: -417.420 where: short stacking energy: -160.912 Base-Backbone interact. energy: -3.370 local terms energy: -199.964840 where: bonds (distance) C4'-P energy: -40.259 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -40.279 flat angles P-C4'-P energy: -34.397 tors. eta vs tors. theta energy: -42.291 Dist. restrs. and SS energy: -131.400 (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: 363 Temperature: 1.300000 Total energy: -755.587208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.587208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.987208 (E_RNA) where: Base-Base interactions energy: -414.075 where: short stacking energy: -154.586 Base-Backbone interact. energy: -2.990 local terms energy: -208.922207 where: bonds (distance) C4'-P energy: -41.725 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -44.521 flat angles P-C4'-P energy: -30.644 tors. eta vs tors. theta energy: -47.055 Dist. restrs. and SS energy: -129.600 (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: 363 Temperature: 1.350000 Total energy: -745.756156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.756156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.756156 (E_RNA) where: Base-Base interactions energy: -404.822 where: short stacking energy: -160.544 Base-Backbone interact. energy: -3.488 local terms energy: -211.445965 where: bonds (distance) C4'-P energy: -47.447 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -40.397 flat angles P-C4'-P energy: -33.216 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -784.855910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.855910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.455910 (E_RNA) where: Base-Base interactions energy: -439.987 where: short stacking energy: -175.151 Base-Backbone interact. energy: -3.233 local terms energy: -210.236643 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -41.793 flat angles P-C4'-P energy: -35.113 tors. eta vs tors. theta energy: -48.671 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: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -785.626447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.626447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.226447 (E_RNA) where: Base-Base interactions energy: -437.700 where: short stacking energy: -167.805 Base-Backbone interact. energy: -2.952 local terms energy: -213.574080 where: bonds (distance) C4'-P energy: -46.912 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -40.399 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: -131.400 (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: 364 Temperature: 1.000000 Total energy: -774.789136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.789136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.389136 (E_RNA) where: Base-Base interactions energy: -423.931 where: short stacking energy: -171.540 Base-Backbone interact. energy: -4.545 local terms energy: -214.913195 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -38.587 flat angles C4'-P-C4' energy: -45.427 flat angles P-C4'-P energy: -35.599 tors. eta vs tors. theta energy: -48.205 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: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -778.268735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.268735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.268735 (E_RNA) where: Base-Base interactions energy: -444.448 where: short stacking energy: -165.647 Base-Backbone interact. energy: -5.044 local terms energy: -202.777492 where: bonds (distance) C4'-P energy: -46.398 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -40.650 flat angles P-C4'-P energy: -29.654 tors. eta vs tors. theta energy: -41.093 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -766.274328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.274328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.674328 (E_RNA) where: Base-Base interactions energy: -420.537 where: short stacking energy: -162.458 Base-Backbone interact. energy: -3.339 local terms energy: -212.797844 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -42.686 flat angles P-C4'-P energy: -33.337 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: -129.600 (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: 364 Temperature: 1.150000 Total energy: -770.242617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.242617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.642617 (E_RNA) where: Base-Base interactions energy: -428.781 where: short stacking energy: -170.846 Base-Backbone interact. energy: -2.976 local terms energy: -208.885605 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -41.823 flat angles P-C4'-P energy: -33.401 tors. eta vs tors. theta energy: -47.262 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: 7, replica: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -756.160261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.160261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.760261 (E_RNA) where: Base-Base interactions energy: -414.509 where: short stacking energy: -161.068 Base-Backbone interact. energy: -3.002 local terms energy: -207.249168 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -44.268 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -44.683 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: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -763.551535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.551535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.151535 (E_RNA) where: Base-Base interactions energy: -419.511 where: short stacking energy: -153.728 Base-Backbone interact. energy: -2.464 local terms energy: -210.176198 where: bonds (distance) C4'-P energy: -45.812 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -39.862 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -47.934 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: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -757.418510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.418510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.818510 (E_RNA) where: Base-Base interactions energy: -415.100 where: short stacking energy: -153.224 Base-Backbone interact. energy: -3.065 local terms energy: -209.654002 where: bonds (distance) C4'-P energy: -44.007 bonds (distance) P-C4' energy: -41.131 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -36.567 tors. eta vs tors. theta energy: -45.446 Dist. restrs. and SS energy: -129.600 (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: 364 Temperature: 1.350000 Total energy: -748.716415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.716415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.716415 (E_RNA) where: Base-Base interactions energy: -409.758 where: short stacking energy: -158.847 Base-Backbone interact. energy: -4.512 local terms energy: -208.445903 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -42.455 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -46.618 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -788.550752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.550752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.350752 (E_RNA) where: Base-Base interactions energy: -437.276 where: short stacking energy: -170.758 Base-Backbone interact. energy: -2.963 local terms energy: -215.111699 where: bonds (distance) C4'-P energy: -47.956 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -41.739 flat angles P-C4'-P energy: -32.818 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -784.997618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.997618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.797618 (E_RNA) where: Base-Base interactions energy: -432.164 where: short stacking energy: -169.076 Base-Backbone interact. energy: -4.953 local terms energy: -214.679986 where: bonds (distance) C4'-P energy: -44.818 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -44.007 flat angles P-C4'-P energy: -32.773 tors. eta vs tors. theta energy: -50.319 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: 3, replica: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -785.443474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.443474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.043474 (E_RNA) where: Base-Base interactions energy: -433.335 where: short stacking energy: -169.971 Base-Backbone interact. energy: -2.943 local terms energy: -217.765511 where: bonds (distance) C4'-P energy: -45.721 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -46.862 flat angles P-C4'-P energy: -35.376 tors. eta vs tors. theta energy: -46.995 Dist. restrs. and SS energy: -131.400 (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: 365 Temperature: 1.050000 Total energy: -775.650304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.650304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.450304 (E_RNA) where: Base-Base interactions energy: -424.456 where: short stacking energy: -159.349 Base-Backbone interact. energy: -2.992 local terms energy: -215.002531 where: bonds (distance) C4'-P energy: -46.649 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -42.059 flat angles P-C4'-P energy: -34.253 tors. eta vs tors. theta energy: -47.287 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -770.164517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.164517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.164517 (E_RNA) where: Base-Base interactions energy: -425.087 where: short stacking energy: -158.394 Base-Backbone interact. energy: -3.660 local terms energy: -215.417703 where: bonds (distance) C4'-P energy: -45.939 bonds (distance) P-C4' energy: -44.596 flat angles C4'-P-C4' energy: -42.025 flat angles P-C4'-P energy: -35.988 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -767.487707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.487707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.687707 (E_RNA) where: Base-Base interactions energy: -418.982 where: short stacking energy: -160.360 Base-Backbone interact. energy: -3.517 local terms energy: -217.189038 where: bonds (distance) C4'-P energy: -46.907 bonds (distance) P-C4' energy: -44.102 flat angles C4'-P-C4' energy: -43.916 flat angles P-C4'-P energy: -35.453 tors. eta vs tors. theta energy: -46.811 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: 7, replica: 7 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -770.358098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.358098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.958098 (E_RNA) where: Base-Base interactions energy: -429.253 where: short stacking energy: -166.534 Base-Backbone interact. energy: -3.029 local terms energy: -206.675403 where: bonds (distance) C4'-P energy: -41.713 bonds (distance) P-C4' energy: -40.851 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -34.040 tors. eta vs tors. theta energy: -47.030 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: 8, replica: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -759.411400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.411400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.811400 (E_RNA) where: Base-Base interactions energy: -416.140 where: short stacking energy: -167.613 Base-Backbone interact. energy: -2.910 local terms energy: -210.760911 where: bonds (distance) C4'-P energy: -46.270 bonds (distance) P-C4' energy: -43.239 flat angles C4'-P-C4' energy: -39.700 flat angles P-C4'-P energy: -34.924 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: -129.600 (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: 365 Temperature: 1.300000 Total energy: -765.717600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.717600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.317600 (E_RNA) where: Base-Base interactions energy: -418.513 where: short stacking energy: -161.008 Base-Backbone interact. energy: -3.085 local terms energy: -212.719012 where: bonds (distance) C4'-P energy: -45.928 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -42.744 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -48.738 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: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -764.507603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.507603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.907603 (E_RNA) where: Base-Base interactions energy: -425.421 where: short stacking energy: -162.881 Base-Backbone interact. energy: -3.544 local terms energy: -205.942623 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -41.477 flat angles C4'-P-C4' energy: -43.173 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -44.798 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: 1, replica: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -787.121759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.121759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.721759 (E_RNA) where: Base-Base interactions energy: -439.194 where: short stacking energy: -168.094 Base-Backbone interact. energy: -2.996 local terms energy: -213.531880 where: bonds (distance) C4'-P energy: -45.833 bonds (distance) P-C4' energy: -44.947 flat angles C4'-P-C4' energy: -40.933 flat angles P-C4'-P energy: -33.488 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: -131.400 (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: 366 Temperature: 0.950000 Total energy: -787.049282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.049282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.649282 (E_RNA) where: Base-Base interactions energy: -434.662 where: short stacking energy: -171.759 Base-Backbone interact. energy: -3.956 local terms energy: -217.031194 where: bonds (distance) C4'-P energy: -46.457 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -42.742 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -49.451 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: 3, replica: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -775.187400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.187400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.987400 (E_RNA) where: Base-Base interactions energy: -424.460 where: short stacking energy: -166.121 Base-Backbone interact. energy: -2.994 local terms energy: -214.533806 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -44.349 flat angles C4'-P-C4' energy: -43.418 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -47.692 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: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -775.349764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.349764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.949764 (E_RNA) where: Base-Base interactions energy: -424.294 where: short stacking energy: -170.226 Base-Backbone interact. energy: -2.927 local terms energy: -216.728953 where: bonds (distance) C4'-P energy: -44.547 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -45.489 flat angles P-C4'-P energy: -33.586 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: -131.400 (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: 366 Temperature: 1.100000 Total energy: -767.769104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.769104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.369104 (E_RNA) where: Base-Base interactions energy: -429.138 where: short stacking energy: -171.069 Base-Backbone interact. energy: -3.002 local terms energy: -204.229498 where: bonds (distance) C4'-P energy: -40.972 bonds (distance) P-C4' energy: -40.708 flat angles C4'-P-C4' energy: -45.496 flat angles P-C4'-P energy: -31.403 tors. eta vs tors. theta energy: -45.650 Dist. restrs. and SS energy: -131.400 (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: 366 Temperature: 1.150000 Total energy: -765.897972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.897972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.897972 (E_RNA) where: Base-Base interactions energy: -425.440 where: short stacking energy: -161.827 Base-Backbone interact. energy: -2.962 local terms energy: -211.495183 where: bonds (distance) C4'-P energy: -46.556 bonds (distance) P-C4' energy: -41.897 flat angles C4'-P-C4' energy: -43.753 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -754.155017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.155017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.155017 (E_RNA) where: Base-Base interactions energy: -421.547 where: short stacking energy: -160.571 Base-Backbone interact. energy: -3.060 local terms energy: -203.547972 where: bonds (distance) C4'-P energy: -46.544 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -40.961 flat angles P-C4'-P energy: -29.541 tors. eta vs tors. theta energy: -45.978 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -768.100825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.100825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.700825 (E_RNA) where: Base-Base interactions energy: -425.086 where: short stacking energy: -164.821 Base-Backbone interact. energy: -3.248 local terms energy: -208.366473 where: bonds (distance) C4'-P energy: -41.809 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -44.058 flat angles P-C4'-P energy: -34.228 tors. eta vs tors. theta energy: -45.608 Dist. restrs. and SS energy: -131.400 (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: 366 Temperature: 1.300000 Total energy: -757.326781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.326781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.726781 (E_RNA) where: Base-Base interactions energy: -421.651 where: short stacking energy: -163.130 Base-Backbone interact. energy: -0.041 local terms energy: -206.035085 where: bonds (distance) C4'-P energy: -42.748 bonds (distance) P-C4' energy: -41.418 flat angles C4'-P-C4' energy: -44.093 flat angles P-C4'-P energy: -32.904 tors. eta vs tors. theta energy: -44.873 Dist. restrs. and SS energy: -129.600 (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: 366 Temperature: 1.350000 Total energy: -752.697241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.697241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.097241 (E_RNA) where: Base-Base interactions energy: -415.517 where: short stacking energy: -155.981 Base-Backbone interact. energy: -3.042 local terms energy: -204.537413 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -41.833 flat angles C4'-P-C4' energy: -43.298 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -45.067 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: 1, replica: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -788.905101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.905101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.505101 (E_RNA) where: Base-Base interactions energy: -439.215 where: short stacking energy: -172.487 Base-Backbone interact. energy: -3.006 local terms energy: -215.284490 where: bonds (distance) C4'-P energy: -45.050 bonds (distance) P-C4' energy: -42.113 flat angles C4'-P-C4' energy: -42.321 flat angles P-C4'-P energy: -35.776 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: -131.400 (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: 367 Temperature: 0.950000 Total energy: -778.238639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.238639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.038639 (E_RNA) where: Base-Base interactions energy: -430.808 where: short stacking energy: -165.825 Base-Backbone interact. energy: -3.148 local terms energy: -211.082184 where: bonds (distance) C4'-P energy: -43.019 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -43.293 flat angles P-C4'-P energy: -32.710 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -779.741480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.741480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.341480 (E_RNA) where: Base-Base interactions energy: -429.519 where: short stacking energy: -168.985 Base-Backbone interact. energy: -3.340 local terms energy: -215.482410 where: bonds (distance) C4'-P energy: -44.893 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -44.154 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: -131.400 (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: 367 Temperature: 1.050000 Total energy: -768.738256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.738256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.138256 (E_RNA) where: Base-Base interactions energy: -423.694 where: short stacking energy: -162.404 Base-Backbone interact. energy: -3.169 local terms energy: -212.274974 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -43.482 flat angles C4'-P-C4' energy: -44.435 flat angles P-C4'-P energy: -34.087 tors. eta vs tors. theta energy: -45.653 Dist. restrs. and SS energy: -129.600 (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: 367 Temperature: 1.100000 Total energy: -772.482274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.482274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.682274 (E_RNA) where: Base-Base interactions energy: -430.102 where: short stacking energy: -167.990 Base-Backbone interact. energy: -3.269 local terms energy: -211.311209 where: bonds (distance) C4'-P energy: -47.599 bonds (distance) P-C4' energy: -45.427 flat angles C4'-P-C4' energy: -38.542 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: -127.800 (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: 367 Temperature: 1.150000 Total energy: -767.225433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.225433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.225433 (E_RNA) where: Base-Base interactions energy: -430.724 where: short stacking energy: -164.230 Base-Backbone interact. energy: -3.106 local terms energy: -207.395937 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -43.299 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -751.815084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.815084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.815084 (E_RNA) where: Base-Base interactions energy: -407.329 where: short stacking energy: -163.647 Base-Backbone interact. energy: -3.558 local terms energy: -214.928583 where: bonds (distance) C4'-P energy: -46.279 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -34.717 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -753.587178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.587178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.187178 (E_RNA) where: Base-Base interactions energy: -421.133 where: short stacking energy: -161.694 Base-Backbone interact. energy: -2.994 local terms energy: -198.060373 where: bonds (distance) C4'-P energy: -40.391 bonds (distance) P-C4' energy: -44.145 flat angles C4'-P-C4' energy: -38.158 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -43.452 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: 7 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -751.651577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.651577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.051577 (E_RNA) where: Base-Base interactions energy: -404.688 where: short stacking energy: -158.536 Base-Backbone interact. energy: -3.968 local terms energy: -213.395665 where: bonds (distance) C4'-P energy: -46.797 bonds (distance) P-C4' energy: -42.700 flat angles C4'-P-C4' energy: -41.634 flat angles P-C4'-P energy: -34.430 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: -129.600 (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: 367 Temperature: 1.350000 Total energy: -755.693668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.693668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.093668 (E_RNA) where: Base-Base interactions energy: -419.884 where: short stacking energy: -161.889 Base-Backbone interact. energy: -2.852 local terms energy: -203.357887 where: bonds (distance) C4'-P energy: -44.935 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -37.329 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -46.447 Dist. restrs. and SS energy: -129.600 (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: 368 Temperature: 0.900000 Total energy: -782.336277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.336277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.936277 (E_RNA) where: Base-Base interactions energy: -431.299 where: short stacking energy: -162.631 Base-Backbone interact. energy: -3.025 local terms energy: -216.612928 where: bonds (distance) C4'-P energy: -45.377 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -45.321 flat angles P-C4'-P energy: -36.011 tors. eta vs tors. theta energy: -46.629 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: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -777.673196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.673196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.473196 (E_RNA) where: Base-Base interactions energy: -430.463 where: short stacking energy: -168.791 Base-Backbone interact. energy: -2.981 local terms energy: -211.029498 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -40.833 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -48.519 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: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -771.737545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.737545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.737545 (E_RNA) where: Base-Base interactions energy: -429.257 where: short stacking energy: -166.722 Base-Backbone interact. energy: -2.990 local terms energy: -213.489757 where: bonds (distance) C4'-P energy: -44.928 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -43.688 flat angles P-C4'-P energy: -34.602 tors. eta vs tors. theta energy: -46.053 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -765.037492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.037492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.437492 (E_RNA) where: Base-Base interactions energy: -417.158 where: short stacking energy: -161.009 Base-Backbone interact. energy: -3.168 local terms energy: -215.111711 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -43.721 flat angles P-C4'-P energy: -33.891 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: -129.600 (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: 368 Temperature: 1.100000 Total energy: -765.038621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.038621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.638621 (E_RNA) where: Base-Base interactions energy: -417.814 where: short stacking energy: -163.654 Base-Backbone interact. energy: -3.138 local terms energy: -212.685958 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -40.247 flat angles C4'-P-C4' energy: -44.874 flat angles P-C4'-P energy: -33.888 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: -131.400 (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: 368 Temperature: 1.150000 Total energy: -763.089378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.089378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.089378 (E_RNA) where: Base-Base interactions energy: -427.658 where: short stacking energy: -161.548 Base-Backbone interact. energy: -3.027 local terms energy: -206.403990 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -45.933 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -751.822886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.822886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.422886 (E_RNA) where: Base-Base interactions energy: -411.117 where: short stacking energy: -150.819 Base-Backbone interact. energy: -3.538 local terms energy: -205.767927 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -41.064 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -41.452 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: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -755.346882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.346882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.946882 (E_RNA) where: Base-Base interactions energy: -412.540 where: short stacking energy: -163.320 Base-Backbone interact. energy: -2.891 local terms energy: -208.516188 where: bonds (distance) C4'-P energy: -42.256 bonds (distance) P-C4' energy: -42.354 flat angles C4'-P-C4' energy: -43.001 flat angles P-C4'-P energy: -34.449 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: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -757.436337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.436337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.036337 (E_RNA) where: Base-Base interactions energy: -419.435 where: short stacking energy: -161.530 Base-Backbone interact. energy: -2.987 local terms energy: -203.614629 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -40.298 flat angles C4'-P-C4' energy: -42.809 flat angles P-C4'-P energy: -33.961 tors. eta vs tors. theta energy: -43.888 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: 10, replica: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -745.016496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.016496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.216496 (E_RNA) where: Base-Base interactions energy: -405.747 where: short stacking energy: -150.448 Base-Backbone interact. energy: -3.126 local terms energy: -208.342791 where: bonds (distance) C4'-P energy: -45.238 bonds (distance) P-C4' energy: -44.433 flat angles C4'-P-C4' energy: -44.131 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -44.174 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: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -792.802757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.802757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.202757 (E_RNA) where: Base-Base interactions energy: -444.100 where: short stacking energy: -175.489 Base-Backbone interact. energy: -2.967 local terms energy: -216.135462 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -37.343 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: -129.600 (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: 369 Temperature: 0.950000 Total energy: -785.391197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.391197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.191197 (E_RNA) where: Base-Base interactions energy: -432.789 where: short stacking energy: -169.508 Base-Backbone interact. energy: -4.846 local terms energy: -214.555787 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -43.901 flat angles C4'-P-C4' energy: -41.631 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -50.897 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: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -775.830588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.830588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.230588 (E_RNA) where: Base-Base interactions energy: -432.109 where: short stacking energy: -169.712 Base-Backbone interact. energy: -3.032 local terms energy: -211.089177 where: bonds (distance) C4'-P energy: -43.972 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -40.640 flat angles P-C4'-P energy: -34.836 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: -129.600 (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: 369 Temperature: 1.050000 Total energy: -761.551938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.551938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.551938 (E_RNA) where: Base-Base interactions energy: -426.742 where: short stacking energy: -156.881 Base-Backbone interact. energy: -2.067 local terms energy: -206.743202 where: bonds (distance) C4'-P energy: -45.307 bonds (distance) P-C4' energy: -44.673 flat angles C4'-P-C4' energy: -39.860 flat angles P-C4'-P energy: -33.076 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: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -764.899452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.899452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.299452 (E_RNA) where: Base-Base interactions energy: -427.600 where: short stacking energy: -165.542 Base-Backbone interact. energy: -3.672 local terms energy: -204.027003 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -40.150 flat angles C4'-P-C4' energy: -41.862 flat angles P-C4'-P energy: -33.313 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: -129.600 (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: 369 Temperature: 1.150000 Total energy: -771.426883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.426883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.026883 (E_RNA) where: Base-Base interactions energy: -423.532 where: short stacking energy: -161.374 Base-Backbone interact. energy: -2.951 local terms energy: -213.544144 where: bonds (distance) C4'-P energy: -45.356 bonds (distance) P-C4' energy: -43.596 flat angles C4'-P-C4' energy: -41.309 flat angles P-C4'-P energy: -36.228 tors. eta vs tors. theta energy: -47.056 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: 7, replica: 6 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -756.009791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.009791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.209791 (E_RNA) where: Base-Base interactions energy: -415.738 where: short stacking energy: -160.533 Base-Backbone interact. energy: -3.038 local terms energy: -209.433725 where: bonds (distance) C4'-P energy: -45.995 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -40.931 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -46.403 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: 8, replica: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -751.052524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.052524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.652524 (E_RNA) where: Base-Base interactions energy: -406.411 where: short stacking energy: -160.185 Base-Backbone interact. energy: -2.912 local terms energy: -210.329540 where: bonds (distance) C4'-P energy: -43.853 bonds (distance) P-C4' energy: -43.185 flat angles C4'-P-C4' energy: -42.959 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: -131.400 (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: 369 Temperature: 1.300000 Total energy: -751.286288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.286288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.886288 (E_RNA) where: Base-Base interactions energy: -416.229 where: short stacking energy: -148.483 Base-Backbone interact. energy: -3.106 local terms energy: -200.551299 where: bonds (distance) C4'-P energy: -45.029 bonds (distance) P-C4' energy: -39.459 flat angles C4'-P-C4' energy: -42.909 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -42.425 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: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -743.110240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.110240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.310240 (E_RNA) where: Base-Base interactions energy: -411.384 where: short stacking energy: -159.658 Base-Backbone interact. energy: -3.292 local terms energy: -200.634755 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -39.358 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -46.539 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: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -783.339924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.339924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.139924 (E_RNA) where: Base-Base interactions energy: -430.961 where: short stacking energy: -169.424 Base-Backbone interact. energy: -3.003 local terms energy: -216.175206 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -42.435 flat angles P-C4'-P energy: -32.104 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: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -789.422256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.422256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.022256 (E_RNA) where: Base-Base interactions energy: -438.989 where: short stacking energy: -172.883 Base-Backbone interact. energy: -2.919 local terms energy: -216.113717 where: bonds (distance) C4'-P energy: -46.031 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -36.511 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: -131.400 (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: 370 Temperature: 1.000000 Total energy: -774.248050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.248050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.048050 (E_RNA) where: Base-Base interactions energy: -436.274 where: short stacking energy: -160.860 Base-Backbone interact. energy: -2.955 local terms energy: -210.819860 where: bonds (distance) C4'-P energy: -48.428 bonds (distance) P-C4' energy: -42.229 flat angles C4'-P-C4' energy: -41.360 flat angles P-C4'-P energy: -32.648 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -766.951948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.951948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.151948 (E_RNA) where: Base-Base interactions energy: -421.445 where: short stacking energy: -162.320 Base-Backbone interact. energy: -4.590 local terms energy: -213.117075 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -40.143 flat angles C4'-P-C4' energy: -44.082 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: -127.800 (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: 370 Temperature: 1.100000 Total energy: -764.307721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.307721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.907721 (E_RNA) where: Base-Base interactions energy: -420.024 where: short stacking energy: -164.334 Base-Backbone interact. energy: -4.365 local terms energy: -208.519234 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -40.232 flat angles C4'-P-C4' energy: -43.767 flat angles P-C4'-P energy: -32.439 tors. eta vs tors. theta energy: -47.723 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: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -765.847039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.847039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.447039 (E_RNA) where: Base-Base interactions energy: -423.798 where: short stacking energy: -161.095 Base-Backbone interact. energy: -3.221 local terms energy: -207.427614 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -44.596 flat angles C4'-P-C4' energy: -41.077 flat angles P-C4'-P energy: -32.985 tors. eta vs tors. theta energy: -44.135 Dist. restrs. and SS energy: -131.400 (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: 370 Temperature: 1.200000 Total energy: -754.447787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.447787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.447787 (E_RNA) where: Base-Base interactions energy: -413.108 where: short stacking energy: -162.561 Base-Backbone interact. energy: -3.087 local terms energy: -212.252364 where: bonds (distance) C4'-P energy: -46.547 bonds (distance) P-C4' energy: -42.098 flat angles C4'-P-C4' energy: -42.883 flat angles P-C4'-P energy: -35.549 tors. eta vs tors. theta energy: -45.175 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -760.948734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.948734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.948734 (E_RNA) where: Base-Base interactions energy: -426.326 where: short stacking energy: -159.936 Base-Backbone interact. energy: -3.425 local terms energy: -205.197843 where: bonds (distance) C4'-P energy: -46.226 bonds (distance) P-C4' energy: -41.812 flat angles C4'-P-C4' energy: -42.095 flat angles P-C4'-P energy: -32.801 tors. eta vs tors. theta energy: -42.263 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -771.784426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.784426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.384426 (E_RNA) where: Base-Base interactions energy: -430.306 where: short stacking energy: -168.300 Base-Backbone interact. energy: -3.178 local terms energy: -206.900530 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -40.172 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: -131.400 (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: 370 Temperature: 1.350000 Total energy: -745.493052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.493052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.493052 (E_RNA) where: Base-Base interactions energy: -414.830 where: short stacking energy: -164.086 Base-Backbone interact. energy: -3.036 local terms energy: -201.627496 where: bonds (distance) C4'-P energy: -42.693 bonds (distance) P-C4' energy: -42.534 flat angles C4'-P-C4' energy: -42.399 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: -44.490 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -775.132669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.132669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.532669 (E_RNA) where: Base-Base interactions energy: -431.709 where: short stacking energy: -164.720 Base-Backbone interact. energy: -2.146 local terms energy: -211.678321 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -40.355 flat angles P-C4'-P energy: -32.630 tors. eta vs tors. theta energy: -46.053 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: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -784.918497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.918497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.518497 (E_RNA) where: Base-Base interactions energy: -433.291 where: short stacking energy: -163.351 Base-Backbone interact. energy: -3.376 local terms energy: -216.852059 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -45.452 flat angles C4'-P-C4' energy: -42.444 flat angles P-C4'-P energy: -33.925 tors. eta vs tors. theta energy: -47.155 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: 3, replica: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -770.203844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.203844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.003844 (E_RNA) where: Base-Base interactions energy: -422.159 where: short stacking energy: -162.737 Base-Backbone interact. energy: -3.418 local terms energy: -211.426251 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -41.421 flat angles C4'-P-C4' energy: -44.281 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -45.587 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: 4, replica: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -770.199626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.199626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.599626 (E_RNA) where: Base-Base interactions energy: -421.161 where: short stacking energy: -163.398 Base-Backbone interact. energy: -3.566 local terms energy: -215.872581 where: bonds (distance) C4'-P energy: -45.263 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -45.264 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -46.401 Dist. restrs. and SS energy: -129.600 (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: 371 Temperature: 1.100000 Total energy: -775.443013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.443013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.043013 (E_RNA) where: Base-Base interactions energy: -426.714 where: short stacking energy: -161.949 Base-Backbone interact. energy: -2.925 local terms energy: -214.403754 where: bonds (distance) C4'-P energy: -47.914 bonds (distance) P-C4' energy: -40.027 flat angles C4'-P-C4' energy: -42.190 flat angles P-C4'-P energy: -35.056 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: -131.400 (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: 371 Temperature: 1.150000 Total energy: -764.230163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.230163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.230163 (E_RNA) where: Base-Base interactions energy: -426.435 where: short stacking energy: -164.170 Base-Backbone interact. energy: -2.993 local terms energy: -208.801678 where: bonds (distance) C4'-P energy: -45.658 bonds (distance) P-C4' energy: -42.224 flat angles C4'-P-C4' energy: -40.378 flat angles P-C4'-P energy: -32.869 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -757.064522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.064522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.664522 (E_RNA) where: Base-Base interactions energy: -419.955 where: short stacking energy: -161.044 Base-Backbone interact. energy: -2.806 local terms energy: -202.903385 where: bonds (distance) C4'-P energy: -46.034 bonds (distance) P-C4' energy: -41.172 flat angles C4'-P-C4' energy: -42.055 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -45.978 Dist. restrs. and SS energy: -131.400 (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: 371 Temperature: 1.250000 Total energy: -768.644230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.644230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.844230 (E_RNA) where: Base-Base interactions energy: -423.545 where: short stacking energy: -160.594 Base-Backbone interact. energy: -2.924 local terms energy: -214.375199 where: bonds (distance) C4'-P energy: -47.144 bonds (distance) P-C4' energy: -40.639 flat angles C4'-P-C4' energy: -44.373 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -48.170 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: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -737.476172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.476172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.276172 (E_RNA) where: Base-Base interactions energy: -395.698 where: short stacking energy: -152.223 Base-Backbone interact. energy: -3.061 local terms energy: -205.517494 where: bonds (distance) C4'-P energy: -45.716 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -43.977 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -43.884 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: 10, replica: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -740.166611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.166611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.366611 (E_RNA) where: Base-Base interactions energy: -402.624 where: short stacking energy: -161.248 Base-Backbone interact. energy: -3.082 local terms energy: -206.660473 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -40.437 flat angles C4'-P-C4' energy: -45.237 flat angles P-C4'-P energy: -31.611 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: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -789.821824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.821824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.421824 (E_RNA) where: Base-Base interactions energy: -438.406 where: short stacking energy: -169.920 Base-Backbone interact. energy: -3.144 local terms energy: -216.871291 where: bonds (distance) C4'-P energy: -47.690 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -43.259 flat angles P-C4'-P energy: -34.788 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: -131.400 (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: 372 Temperature: 0.950000 Total energy: -775.847984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.847984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.647984 (E_RNA) where: Base-Base interactions energy: -424.406 where: short stacking energy: -161.913 Base-Backbone interact. energy: -2.215 local terms energy: -216.027092 where: bonds (distance) C4'-P energy: -46.781 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -42.797 flat angles P-C4'-P energy: -32.739 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: 3, replica: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -785.434462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.434462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.034462 (E_RNA) where: Base-Base interactions energy: -433.694 where: short stacking energy: -172.633 Base-Backbone interact. energy: -2.957 local terms energy: -217.384158 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -44.145 flat angles C4'-P-C4' energy: -45.437 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -50.061 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: 4, replica: 5 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -762.069168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.069168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.669168 (E_RNA) where: Base-Base interactions energy: -413.806 where: short stacking energy: -160.458 Base-Backbone interact. energy: -3.018 local terms energy: -213.845001 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -44.811 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -47.794 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: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -767.157082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.157082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.957082 (E_RNA) where: Base-Base interactions energy: -428.669 where: short stacking energy: -164.535 Base-Backbone interact. energy: -3.079 local terms energy: -211.209036 where: bonds (distance) C4'-P energy: -47.107 bonds (distance) P-C4' energy: -42.946 flat angles C4'-P-C4' energy: -41.769 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -767.465457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.465457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.265457 (E_RNA) where: Base-Base interactions energy: -424.738 where: short stacking energy: -163.982 Base-Backbone interact. energy: -2.971 local terms energy: -206.556638 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -42.337 flat angles C4'-P-C4' energy: -41.248 flat angles P-C4'-P energy: -33.364 tors. eta vs tors. theta energy: -46.335 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: 7, replica: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -774.642539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.642539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.242539 (E_RNA) where: Base-Base interactions energy: -432.209 where: short stacking energy: -171.182 Base-Backbone interact. energy: -4.347 local terms energy: -206.686692 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -40.645 flat angles C4'-P-C4' energy: -41.703 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -52.367 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: 372 Temperature: 1.250000 Total energy: -758.177578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.177578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.577578 (E_RNA) where: Base-Base interactions energy: -416.538 where: short stacking energy: -161.487 Base-Backbone interact. energy: -3.255 local terms energy: -208.784581 where: bonds (distance) C4'-P energy: -47.174 bonds (distance) P-C4' energy: -42.010 flat angles C4'-P-C4' energy: -41.790 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -49.350 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: 9, replica: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -762.233328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.233328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.833328 (E_RNA) where: Base-Base interactions energy: -419.911 where: short stacking energy: -154.557 Base-Backbone interact. energy: -2.943 local terms energy: -207.979370 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -41.753 flat angles P-C4'-P energy: -33.960 tors. eta vs tors. theta energy: -45.510 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: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -748.904882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.904882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.704882 (E_RNA) where: Base-Base interactions energy: -412.025 where: short stacking energy: -163.827 Base-Backbone interact. energy: -1.442 local terms energy: -202.238018 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -40.466 flat angles C4'-P-C4' energy: -41.509 flat angles P-C4'-P energy: -29.552 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: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -789.601259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.601259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.201259 (E_RNA) where: Base-Base interactions energy: -434.882 where: short stacking energy: -165.294 Base-Backbone interact. energy: -3.062 local terms energy: -220.257677 where: bonds (distance) C4'-P energy: -47.981 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -45.900 flat angles P-C4'-P energy: -35.017 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: 2, replica: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -779.941967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.941967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.341967 (E_RNA) where: Base-Base interactions energy: -436.019 where: short stacking energy: -168.637 Base-Backbone interact. energy: -2.961 local terms energy: -211.361025 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -45.095 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: -129.600 (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: 373 Temperature: 1.000000 Total energy: -775.585913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.585913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.185913 (E_RNA) where: Base-Base interactions energy: -430.633 where: short stacking energy: -161.020 Base-Backbone interact. energy: -2.931 local terms energy: -210.622121 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -45.422 flat angles C4'-P-C4' energy: -39.721 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -48.607 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: 4, replica: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -772.076440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.076440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.276440 (E_RNA) where: Base-Base interactions energy: -431.964 where: short stacking energy: -171.607 Base-Backbone interact. energy: -2.944 local terms energy: -209.368239 where: bonds (distance) C4'-P energy: -44.731 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -43.900 flat angles P-C4'-P energy: -32.122 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: 5, replica: 5 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -768.057882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.057882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.657882 (E_RNA) where: Base-Base interactions energy: -416.949 where: short stacking energy: -161.325 Base-Backbone interact. energy: -4.141 local terms energy: -215.568484 where: bonds (distance) C4'-P energy: -45.699 bonds (distance) P-C4' energy: -44.526 flat angles C4'-P-C4' energy: -44.804 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -47.084 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: 6, replica: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -766.467754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.467754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.667754 (E_RNA) where: Base-Base interactions energy: -419.730 where: short stacking energy: -161.418 Base-Backbone interact. energy: -3.778 local terms energy: -215.160621 where: bonds (distance) C4'-P energy: -47.579 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -43.752 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -45.878 Dist. restrs. and SS energy: -127.800 (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: 373 Temperature: 1.200000 Total energy: -764.388768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.388768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.988768 (E_RNA) where: Base-Base interactions energy: -421.196 where: short stacking energy: -160.894 Base-Backbone interact. energy: -4.429 local terms energy: -207.364057 where: bonds (distance) C4'-P energy: -38.756 bonds (distance) P-C4' energy: -43.930 flat angles C4'-P-C4' energy: -45.172 flat angles P-C4'-P energy: -32.909 tors. eta vs tors. theta energy: -46.596 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: 8, replica: 7 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -764.113768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.113768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.713768 (E_RNA) where: Base-Base interactions energy: -416.157 where: short stacking energy: -163.004 Base-Backbone interact. energy: -2.362 local terms energy: -214.195261 where: bonds (distance) C4'-P energy: -45.696 bonds (distance) P-C4' energy: -41.116 flat angles C4'-P-C4' energy: -45.963 flat angles P-C4'-P energy: -32.211 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: -131.400 (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: 373 Temperature: 1.300000 Total energy: -749.596724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.596724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.796724 (E_RNA) where: Base-Base interactions energy: -418.353 where: short stacking energy: -155.761 Base-Backbone interact. energy: -2.817 local terms energy: -200.626919 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -37.138 flat angles P-C4'-P energy: -30.155 tors. eta vs tors. theta energy: -45.885 Dist. restrs. and SS energy: -127.800 (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: 373 Temperature: 1.350000 Total energy: -753.048043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.048043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.048043 (E_RNA) where: Base-Base interactions energy: -413.693 where: short stacking energy: -160.787 Base-Backbone interact. energy: -2.985 local terms energy: -210.369604 where: bonds (distance) C4'-P energy: -43.493 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -45.317 flat angles P-C4'-P energy: -31.765 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -781.915781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.915781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.515781 (E_RNA) where: Base-Base interactions energy: -433.869 where: short stacking energy: -169.201 Base-Backbone interact. energy: -2.920 local terms energy: -213.726609 where: bonds (distance) C4'-P energy: -47.078 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -39.947 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: -131.400 (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: 374 Temperature: 0.950000 Total energy: -786.986385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.986385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.586385 (E_RNA) where: Base-Base interactions energy: -442.839 where: short stacking energy: -174.751 Base-Backbone interact. energy: -2.133 local terms energy: -210.614787 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -45.829 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: -48.911 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: 3, replica: 9 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -775.968829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.968829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.168829 (E_RNA) where: Base-Base interactions energy: -432.314 where: short stacking energy: -171.787 Base-Backbone interact. energy: -3.377 local terms energy: -212.478401 where: bonds (distance) C4'-P energy: -46.316 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -40.338 flat angles P-C4'-P energy: -35.322 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: 4, replica: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -771.471114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.471114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.871114 (E_RNA) where: Base-Base interactions energy: -427.236 where: short stacking energy: -164.540 Base-Backbone interact. energy: -3.184 local terms energy: -211.450777 where: bonds (distance) C4'-P energy: -43.643 bonds (distance) P-C4' energy: -43.796 flat angles C4'-P-C4' energy: -43.327 flat angles P-C4'-P energy: -33.582 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: -129.600 (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: 374 Temperature: 1.100000 Total energy: -768.384517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.384517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.984517 (E_RNA) where: Base-Base interactions energy: -423.634 where: short stacking energy: -158.942 Base-Backbone interact. energy: -2.957 local terms energy: -210.393645 where: bonds (distance) C4'-P energy: -42.619 bonds (distance) P-C4' energy: -45.452 flat angles C4'-P-C4' energy: -41.295 flat angles P-C4'-P energy: -32.374 tors. eta vs tors. theta energy: -48.653 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: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -775.331377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.331377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.731377 (E_RNA) where: Base-Base interactions energy: -425.999 where: short stacking energy: -163.003 Base-Backbone interact. energy: -2.547 local terms energy: -217.186195 where: bonds (distance) C4'-P energy: -45.989 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -46.043 flat angles P-C4'-P energy: -32.829 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: -129.600 (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: 374 Temperature: 1.200000 Total energy: -759.914192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.914192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.314192 (E_RNA) where: Base-Base interactions energy: -419.465 where: short stacking energy: -158.747 Base-Backbone interact. energy: -2.977 local terms energy: -207.872197 where: bonds (distance) C4'-P energy: -45.377 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -41.139 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -43.885 Dist. restrs. and SS energy: -129.600 (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: 374 Temperature: 1.250000 Total energy: -771.047241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.047241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.447241 (E_RNA) where: Base-Base interactions energy: -429.803 where: short stacking energy: -166.248 Base-Backbone interact. energy: -2.515 local terms energy: -209.129476 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -40.301 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -48.589 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: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -755.743572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.743572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.143572 (E_RNA) where: Base-Base interactions energy: -417.661 where: short stacking energy: -161.314 Base-Backbone interact. energy: -3.625 local terms energy: -204.858423 where: bonds (distance) C4'-P energy: -43.315 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -39.926 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -44.119 Dist. restrs. and SS energy: -129.600 (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: 374 Temperature: 1.350000 Total energy: -761.746470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.746470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.346470 (E_RNA) where: Base-Base interactions energy: -422.053 where: short stacking energy: -164.628 Base-Backbone interact. energy: -3.105 local terms energy: -205.188559 where: bonds (distance) C4'-P energy: -38.757 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -41.907 flat angles P-C4'-P energy: -32.966 tors. eta vs tors. theta energy: -46.819 Dist. restrs. and SS energy: -131.400 (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: 375 Temperature: 0.900000 Total energy: -783.620797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.620797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.220797 (E_RNA) where: Base-Base interactions energy: -433.457 where: short stacking energy: -170.413 Base-Backbone interact. energy: -3.041 local terms energy: -215.722529 where: bonds (distance) C4'-P energy: -44.991 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -43.683 flat angles P-C4'-P energy: -34.974 tors. eta vs tors. theta energy: -46.386 Dist. restrs. and SS energy: -131.400 (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: 375 Temperature: 0.950000 Total energy: -774.672162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.672162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.272162 (E_RNA) where: Base-Base interactions energy: -429.914 where: short stacking energy: -168.026 Base-Backbone interact. energy: -3.266 local terms energy: -210.092158 where: bonds (distance) C4'-P energy: -44.757 bonds (distance) P-C4' energy: -43.541 flat angles C4'-P-C4' energy: -40.500 flat angles P-C4'-P energy: -34.449 tors. eta vs tors. theta energy: -46.846 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: 3, replica: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -774.448469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.448469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.048469 (E_RNA) where: Base-Base interactions energy: -432.467 where: short stacking energy: -167.642 Base-Backbone interact. energy: -2.239 local terms energy: -208.342528 where: bonds (distance) C4'-P energy: -44.395 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -42.325 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -46.807 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: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -772.653185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.653185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.253185 (E_RNA) where: Base-Base interactions energy: -427.296 where: short stacking energy: -166.914 Base-Backbone interact. energy: -2.284 local terms energy: -211.672693 where: bonds (distance) C4'-P energy: -43.443 bonds (distance) P-C4' energy: -43.799 flat angles C4'-P-C4' energy: -44.284 flat angles P-C4'-P energy: -35.180 tors. eta vs tors. theta energy: -44.967 Dist. restrs. and SS energy: -131.400 (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: 375 Temperature: 1.100000 Total energy: -773.932715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.932715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.532715 (E_RNA) where: Base-Base interactions energy: -429.380 where: short stacking energy: -165.942 Base-Backbone interact. energy: -2.944 local terms energy: -210.209087 where: bonds (distance) C4'-P energy: -45.485 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -42.879 flat angles P-C4'-P energy: -30.953 tors. eta vs tors. theta energy: -47.112 Dist. restrs. and SS energy: -131.400 (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: 375 Temperature: 1.150000 Total energy: -759.555846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.555846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.355846 (E_RNA) where: Base-Base interactions energy: -424.884 where: short stacking energy: -161.675 Base-Backbone interact. energy: -3.030 local terms energy: -198.442105 where: bonds (distance) C4'-P energy: -37.644 bonds (distance) P-C4' energy: -40.922 flat angles C4'-P-C4' energy: -41.732 flat angles P-C4'-P energy: -31.363 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: 7, replica: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -765.024383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.024383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.824383 (E_RNA) where: Base-Base interactions energy: -426.216 where: short stacking energy: -169.896 Base-Backbone interact. energy: -3.566 local terms energy: -202.042593 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -43.362 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -44.165 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: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -760.577249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.577249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.177249 (E_RNA) where: Base-Base interactions energy: -418.705 where: short stacking energy: -163.311 Base-Backbone interact. energy: -5.029 local terms energy: -205.443296 where: bonds (distance) C4'-P energy: -45.895 bonds (distance) P-C4' energy: -38.667 flat angles C4'-P-C4' energy: -42.367 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: -131.400 (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: 375 Temperature: 1.300000 Total energy: -749.621662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.621662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.221662 (E_RNA) where: Base-Base interactions energy: -405.609 where: short stacking energy: -160.106 Base-Backbone interact. energy: -4.758 local terms energy: -207.854830 where: bonds (distance) C4'-P energy: -46.610 bonds (distance) P-C4' energy: -43.045 flat angles C4'-P-C4' energy: -40.085 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -47.359 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: 10, replica: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -764.154335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.154335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.554335 (E_RNA) where: Base-Base interactions energy: -412.106 where: short stacking energy: -164.254 Base-Backbone interact. energy: -3.073 local terms energy: -219.374377 where: bonds (distance) C4'-P energy: -47.099 bonds (distance) P-C4' energy: -44.145 flat angles C4'-P-C4' energy: -45.625 flat angles P-C4'-P energy: -33.211 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: -129.600 (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: 376 Temperature: 0.900000 Total energy: -783.468670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.468670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.068670 (E_RNA) where: Base-Base interactions energy: -437.490 where: short stacking energy: -163.512 Base-Backbone interact. energy: -3.361 local terms energy: -211.217672 where: bonds (distance) C4'-P energy: -47.976 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -32.093 tors. eta vs tors. theta energy: -44.516 Dist. restrs. and SS energy: -131.400 (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: 376 Temperature: 0.950000 Total energy: -789.409684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.409684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.009684 (E_RNA) where: Base-Base interactions energy: -439.536 where: short stacking energy: -170.265 Base-Backbone interact. energy: -3.105 local terms energy: -215.368661 where: bonds (distance) C4'-P energy: -45.882 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -33.365 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: -131.400 (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: 376 Temperature: 1.000000 Total energy: -778.438633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.438633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.838633 (E_RNA) where: Base-Base interactions energy: -431.761 where: short stacking energy: -169.139 Base-Backbone interact. energy: -3.013 local terms energy: -214.064724 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -41.446 flat angles P-C4'-P energy: -33.807 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: -129.600 (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: 376 Temperature: 1.050000 Total energy: -780.837978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.837978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.437978 (E_RNA) where: Base-Base interactions energy: -434.679 where: short stacking energy: -167.988 Base-Backbone interact. energy: -2.929 local terms energy: -211.829993 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -40.343 flat angles P-C4'-P energy: -35.235 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: -131.400 (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: 376 Temperature: 1.100000 Total energy: -768.676696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.676696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.276696 (E_RNA) where: Base-Base interactions energy: -432.719 where: short stacking energy: -159.470 Base-Backbone interact. energy: -3.092 local terms energy: -201.465675 where: bonds (distance) C4'-P energy: -45.306 bonds (distance) P-C4' energy: -41.732 flat angles C4'-P-C4' energy: -36.985 flat angles P-C4'-P energy: -32.044 tors. eta vs tors. theta energy: -45.399 Dist. restrs. and SS energy: -131.400 (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: 376 Temperature: 1.150000 Total energy: -768.020420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.020420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.620420 (E_RNA) where: Base-Base interactions energy: -424.356 where: short stacking energy: -166.757 Base-Backbone interact. energy: -2.990 local terms energy: -209.273750 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -43.350 flat angles C4'-P-C4' energy: -43.501 flat angles P-C4'-P energy: -30.595 tors. eta vs tors. theta energy: -48.174 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: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -766.176197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.176197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.776197 (E_RNA) where: Base-Base interactions energy: -427.617 where: short stacking energy: -162.372 Base-Backbone interact. energy: -3.053 local terms energy: -204.105582 where: bonds (distance) C4'-P energy: -43.649 bonds (distance) P-C4' energy: -40.661 flat angles C4'-P-C4' energy: -40.376 flat angles P-C4'-P energy: -32.730 tors. eta vs tors. theta energy: -46.689 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: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -756.409750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.409750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.209750 (E_RNA) where: Base-Base interactions energy: -413.680 where: short stacking energy: -158.212 Base-Backbone interact. energy: -2.601 local terms energy: -206.928737 where: bonds (distance) C4'-P energy: -44.245 bonds (distance) P-C4' energy: -43.324 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -28.312 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: 9, replica: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -755.912577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.912577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.912577 (E_RNA) where: Base-Base interactions energy: -425.273 where: short stacking energy: -162.515 Base-Backbone interact. energy: -3.231 local terms energy: -201.408959 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -41.732 flat angles C4'-P-C4' energy: -39.561 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -45.002 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -758.052020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.052020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.252020 (E_RNA) where: Base-Base interactions energy: -416.251 where: short stacking energy: -153.961 Base-Backbone interact. energy: -3.032 local terms energy: -210.969571 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -43.257 flat angles P-C4'-P energy: -33.430 tors. eta vs tors. theta energy: -46.242 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: 1, replica: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -777.252674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.252674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.652674 (E_RNA) where: Base-Base interactions energy: -429.028 where: short stacking energy: -166.653 Base-Backbone interact. energy: -2.954 local terms energy: -215.670950 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -43.346 flat angles P-C4'-P energy: -33.690 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: -129.600 (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: 377 Temperature: 0.950000 Total energy: -783.876308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.876308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.476308 (E_RNA) where: Base-Base interactions energy: -431.394 where: short stacking energy: -170.039 Base-Backbone interact. energy: -3.623 local terms energy: -217.459441 where: bonds (distance) C4'-P energy: -48.428 bonds (distance) P-C4' energy: -43.551 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -33.997 tors. eta vs tors. theta energy: -48.094 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: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -775.258659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.258659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.058659 (E_RNA) where: Base-Base interactions energy: -427.019 where: short stacking energy: -164.186 Base-Backbone interact. energy: -3.136 local terms energy: -211.903245 where: bonds (distance) C4'-P energy: -47.137 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -41.472 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -46.385 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: 4, replica: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -773.291469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.291469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.891469 (E_RNA) where: Base-Base interactions energy: -431.861 where: short stacking energy: -162.029 Base-Backbone interact. energy: -3.179 local terms energy: -206.851323 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -44.542 flat angles C4'-P-C4' energy: -43.941 flat angles P-C4'-P energy: -31.545 tors. eta vs tors. theta energy: -45.107 Dist. restrs. and SS energy: -131.400 (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: 377 Temperature: 1.100000 Total energy: -763.832371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.832371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.432371 (E_RNA) where: Base-Base interactions energy: -420.161 where: short stacking energy: -155.421 Base-Backbone interact. energy: -1.841 local terms energy: -210.430818 where: bonds (distance) C4'-P energy: -47.550 bonds (distance) P-C4' energy: -42.342 flat angles C4'-P-C4' energy: -41.509 flat angles P-C4'-P energy: -33.903 tors. eta vs tors. theta energy: -45.128 Dist. restrs. and SS energy: -131.400 (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: 377 Temperature: 1.150000 Total energy: -762.177262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.177262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.777262 (E_RNA) where: Base-Base interactions energy: -423.650 where: short stacking energy: -161.556 Base-Backbone interact. energy: -3.319 local terms energy: -203.808760 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -38.473 flat angles C4'-P-C4' energy: -41.046 flat angles P-C4'-P energy: -32.589 tors. eta vs tors. theta energy: -48.477 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: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -762.806322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.806322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.406322 (E_RNA) where: Base-Base interactions energy: -421.143 where: short stacking energy: -158.773 Base-Backbone interact. energy: -3.039 local terms energy: -207.224531 where: bonds (distance) C4'-P energy: -45.435 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -40.366 flat angles P-C4'-P energy: -30.602 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: -131.400 (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: 377 Temperature: 1.250000 Total energy: -759.655946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.655946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.055946 (E_RNA) where: Base-Base interactions energy: -423.381 where: short stacking energy: -160.248 Base-Backbone interact. energy: -2.933 local terms energy: -203.742123 where: bonds (distance) C4'-P energy: -42.552 bonds (distance) P-C4' energy: -44.133 flat angles C4'-P-C4' energy: -40.268 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -45.959 Dist. restrs. and SS energy: -129.600 (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: 377 Temperature: 1.300000 Total energy: -744.120408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.120408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.720408 (E_RNA) where: Base-Base interactions energy: -410.692 where: short stacking energy: -153.544 Base-Backbone interact. energy: -3.354 local terms energy: -198.673957 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -40.442 flat angles P-C4'-P energy: -33.665 tors. eta vs tors. theta energy: -39.947 Dist. restrs. and SS energy: -131.400 (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: 377 Temperature: 1.350000 Total energy: -729.268285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.268285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.668285 (E_RNA) where: Base-Base interactions energy: -401.230 where: short stacking energy: -148.970 Base-Backbone interact. energy: -3.879 local terms energy: -194.559549 where: bonds (distance) C4'-P energy: -46.723 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -39.324 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -40.262 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: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -775.863743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.863743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.463743 (E_RNA) where: Base-Base interactions energy: -431.990 where: short stacking energy: -165.959 Base-Backbone interact. energy: -3.543 local terms energy: -208.931272 where: bonds (distance) C4'-P energy: -46.814 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -39.696 flat angles P-C4'-P energy: -32.487 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: -131.400 (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: 378 Temperature: 0.950000 Total energy: -762.960781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.960781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.760781 (E_RNA) where: Base-Base interactions energy: -413.653 where: short stacking energy: -162.577 Base-Backbone interact. energy: -2.846 local terms energy: -213.261767 where: bonds (distance) C4'-P energy: -47.679 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -43.216 flat angles P-C4'-P energy: -30.340 tors. eta vs tors. theta energy: -47.509 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: 3, replica: 4 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -774.887862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.887862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.487862 (E_RNA) where: Base-Base interactions energy: -433.429 where: short stacking energy: -166.555 Base-Backbone interact. energy: -2.982 local terms energy: -207.076958 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -42.496 flat angles C4'-P-C4' energy: -39.802 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: -131.400 (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: 378 Temperature: 1.050000 Total energy: -765.507904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.507904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.307904 (E_RNA) where: Base-Base interactions energy: -413.158 where: short stacking energy: -160.475 Base-Backbone interact. energy: -2.874 local terms energy: -216.275436 where: bonds (distance) C4'-P energy: -47.040 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -44.967 flat angles P-C4'-P energy: -32.519 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: 5, replica: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -760.814923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.814923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.214923 (E_RNA) where: Base-Base interactions energy: -420.245 where: short stacking energy: -163.631 Base-Backbone interact. energy: -3.070 local terms energy: -207.899902 where: bonds (distance) C4'-P energy: -44.275 bonds (distance) P-C4' energy: -45.424 flat angles C4'-P-C4' energy: -41.352 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -44.100 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: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -754.225397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.225397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.025397 (E_RNA) where: Base-Base interactions energy: -407.159 where: short stacking energy: -160.217 Base-Backbone interact. energy: -3.085 local terms energy: -210.781417 where: bonds (distance) C4'-P energy: -47.703 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -41.649 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -47.135 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: 7, replica: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -758.548432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.548432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.748432 (E_RNA) where: Base-Base interactions energy: -416.335 where: short stacking energy: -161.875 Base-Backbone interact. energy: -3.110 local terms energy: -211.303418 where: bonds (distance) C4'-P energy: -44.030 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -43.300 flat angles P-C4'-P energy: -34.008 tors. eta vs tors. theta energy: -46.624 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: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -762.303743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.303743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.903743 (E_RNA) where: Base-Base interactions energy: -416.638 where: short stacking energy: -161.420 Base-Backbone interact. energy: -2.919 local terms energy: -211.346361 where: bonds (distance) C4'-P energy: -46.850 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -44.020 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -46.499 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: 9, replica: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -749.778956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.778956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.778956 (E_RNA) where: Base-Base interactions energy: -407.012 where: short stacking energy: -160.944 Base-Backbone interact. energy: -2.914 local terms energy: -213.852439 where: bonds (distance) C4'-P energy: -47.778 bonds (distance) P-C4' energy: -41.986 flat angles C4'-P-C4' energy: -45.716 flat angles P-C4'-P energy: -32.466 tors. eta vs tors. theta energy: -45.905 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -749.344131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.344131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.944131 (E_RNA) where: Base-Base interactions energy: -409.842 where: short stacking energy: -157.439 Base-Backbone interact. energy: -3.049 local terms energy: -205.053057 where: bonds (distance) C4'-P energy: -42.063 bonds (distance) P-C4' energy: -42.958 flat angles C4'-P-C4' energy: -43.278 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -45.866 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: 1, replica: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -777.218037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.218037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.418037 (E_RNA) where: Base-Base interactions energy: -436.625 where: short stacking energy: -170.540 Base-Backbone interact. energy: -2.915 local terms energy: -209.878005 where: bonds (distance) C4'-P energy: -47.761 bonds (distance) P-C4' energy: -39.810 flat angles C4'-P-C4' energy: -42.811 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -49.193 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: 2, replica: 4 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -785.284528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.284528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.884528 (E_RNA) where: Base-Base interactions energy: -441.010 where: short stacking energy: -172.737 Base-Backbone interact. energy: -2.329 local terms energy: -210.545899 where: bonds (distance) C4'-P energy: -44.035 bonds (distance) P-C4' energy: -42.713 flat angles C4'-P-C4' energy: -40.997 flat angles P-C4'-P energy: -33.045 tors. eta vs tors. theta energy: -49.755 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: 3, replica: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -774.188690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.188690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.788690 (E_RNA) where: Base-Base interactions energy: -429.595 where: short stacking energy: -169.078 Base-Backbone interact. energy: -3.065 local terms energy: -210.129166 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -42.125 flat angles P-C4'-P energy: -32.768 tors. eta vs tors. theta energy: -46.547 Dist. restrs. and SS energy: -131.400 (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: 379 Temperature: 1.050000 Total energy: -776.307973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.307973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.107973 (E_RNA) where: Base-Base interactions energy: -431.743 where: short stacking energy: -168.327 Base-Backbone interact. energy: -3.452 local terms energy: -207.912949 where: bonds (distance) C4'-P energy: -46.196 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -39.973 flat angles P-C4'-P energy: -32.984 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: 5, replica: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -777.636339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.636339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.236339 (E_RNA) where: Base-Base interactions energy: -433.111 where: short stacking energy: -165.483 Base-Backbone interact. energy: -3.093 local terms energy: -210.032429 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -39.965 flat angles C4'-P-C4' energy: -44.237 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -47.823 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: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -768.230702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.230702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.630702 (E_RNA) where: Base-Base interactions energy: -419.638 where: short stacking energy: -163.962 Base-Backbone interact. energy: -2.985 local terms energy: -216.008059 where: bonds (distance) C4'-P energy: -49.007 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -42.358 flat angles P-C4'-P energy: -34.343 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: -129.600 (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: 379 Temperature: 1.200000 Total energy: -758.625156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.625156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.225156 (E_RNA) where: Base-Base interactions energy: -418.873 where: short stacking energy: -162.136 Base-Backbone interact. energy: -3.013 local terms energy: -205.339243 where: bonds (distance) C4'-P energy: -41.303 bonds (distance) P-C4' energy: -41.456 flat angles C4'-P-C4' energy: -41.936 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -47.105 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: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -756.316463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.316463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.116463 (E_RNA) where: Base-Base interactions energy: -414.009 where: short stacking energy: -159.296 Base-Backbone interact. energy: -3.006 local terms energy: -206.100999 where: bonds (distance) C4'-P energy: -43.066 bonds (distance) P-C4' energy: -42.271 flat angles C4'-P-C4' energy: -39.248 flat angles P-C4'-P energy: -34.497 tors. eta vs tors. theta energy: -47.020 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: 9, replica: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -763.909721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.909721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.109721 (E_RNA) where: Base-Base interactions energy: -427.706 where: short stacking energy: -164.739 Base-Backbone interact. energy: -3.092 local terms energy: -205.310839 where: bonds (distance) C4'-P energy: -40.772 bonds (distance) P-C4' energy: -39.418 flat angles C4'-P-C4' energy: -42.797 flat angles P-C4'-P energy: -35.148 tors. eta vs tors. theta energy: -47.176 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: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -747.058518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.058518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.258518 (E_RNA) where: Base-Base interactions energy: -418.214 where: short stacking energy: -164.318 Base-Backbone interact. energy: -3.410 local terms energy: -197.634543 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -38.399 flat angles C4'-P-C4' energy: -44.509 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -42.218 Dist. restrs. and SS energy: -127.800 (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: -786.975378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.975378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.175378 (E_RNA) where: Base-Base interactions energy: -439.216 where: short stacking energy: -171.921 Base-Backbone interact. energy: -3.713 local terms energy: -216.246321 where: bonds (distance) C4'-P energy: -45.832 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -41.568 flat angles P-C4'-P energy: -35.500 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: -127.800 (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: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -781.492153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.492153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.292153 (E_RNA) where: Base-Base interactions energy: -429.400 where: short stacking energy: -168.646 Base-Backbone interact. energy: -2.925 local terms energy: -215.966875 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -44.838 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -770.152048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.152048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.952048 (E_RNA) where: Base-Base interactions energy: -425.560 where: short stacking energy: -160.993 Base-Backbone interact. energy: -3.050 local terms energy: -208.342058 where: bonds (distance) C4'-P energy: -48.188 bonds (distance) P-C4' energy: -43.887 flat angles C4'-P-C4' energy: -40.452 flat angles P-C4'-P energy: -29.497 tors. eta vs tors. theta energy: -46.318 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -781.682393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.682393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.282393 (E_RNA) where: Base-Base interactions energy: -437.463 where: short stacking energy: -170.825 Base-Backbone interact. energy: -2.945 local terms energy: -209.875067 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -40.872 flat angles C4'-P-C4' energy: -42.968 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -46.351 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: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -773.898785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.898785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.498785 (E_RNA) where: Base-Base interactions energy: -417.644 where: short stacking energy: -172.833 Base-Backbone interact. energy: -4.597 local terms energy: -220.258142 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -45.183 flat angles C4'-P-C4' energy: -43.498 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -51.923 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: 6, replica: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -770.755225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.755225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.355225 (E_RNA) where: Base-Base interactions energy: -426.914 where: short stacking energy: -168.949 Base-Backbone interact. energy: -1.158 local terms energy: -211.283301 where: bonds (distance) C4'-P energy: -42.123 bonds (distance) P-C4' energy: -41.309 flat angles C4'-P-C4' energy: -44.100 flat angles P-C4'-P energy: -35.529 tors. eta vs tors. theta energy: -48.221 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: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -766.019239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.019239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.819239 (E_RNA) where: Base-Base interactions energy: -422.639 where: short stacking energy: -159.135 Base-Backbone interact. energy: -3.166 local terms energy: -207.013789 where: bonds (distance) C4'-P energy: -43.424 bonds (distance) P-C4' energy: -44.213 flat angles C4'-P-C4' energy: -39.575 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: -133.200 (S_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: 380 Temperature: 1.250000 Total energy: -752.759693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.759693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.159693 (E_RNA) where: Base-Base interactions energy: -420.113 where: short stacking energy: -160.006 Base-Backbone interact. energy: -2.547 local terms energy: -200.499811 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -37.916 flat angles C4'-P-C4' energy: -38.455 flat angles P-C4'-P energy: -32.922 tors. eta vs tors. theta energy: -46.339 Dist. restrs. and SS energy: -129.600 (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: 380 Temperature: 1.300000 Total energy: -751.875396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.875396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.275396 (E_RNA) where: Base-Base interactions energy: -416.218 where: short stacking energy: -164.051 Base-Backbone interact. energy: -3.108 local terms energy: -202.949382 where: bonds (distance) C4'-P energy: -43.021 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -39.226 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: -129.600 (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: 380 Temperature: 1.350000 Total energy: -758.126632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.126632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.526632 (E_RNA) where: Base-Base interactions energy: -422.819 where: short stacking energy: -162.168 Base-Backbone interact. energy: -3.073 local terms energy: -202.634532 where: bonds (distance) C4'-P energy: -44.193 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -42.179 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: -129.600 (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: -785.893336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.893336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.493336 (E_RNA) where: Base-Base interactions energy: -438.972 where: short stacking energy: -169.090 Base-Backbone interact. energy: -3.210 local terms energy: -212.311653 where: bonds (distance) C4'-P energy: -45.701 bonds (distance) P-C4' energy: -43.387 flat angles C4'-P-C4' energy: -41.736 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -50.070 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: 2, replica: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -781.649319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.649319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.449319 (E_RNA) where: Base-Base interactions energy: -441.162 where: short stacking energy: -166.414 Base-Backbone interact. energy: -3.041 local terms energy: -204.246193 where: bonds (distance) C4'-P energy: -43.461 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -30.983 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -776.353358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.353358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.953358 (E_RNA) where: Base-Base interactions energy: -432.120 where: short stacking energy: -167.136 Base-Backbone interact. energy: -2.899 local terms energy: -209.934111 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -42.531 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: -131.400 (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: 381 Temperature: 1.050000 Total energy: -778.144669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.144669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.744669 (E_RNA) where: Base-Base interactions energy: -437.932 where: short stacking energy: -168.479 Base-Backbone interact. energy: -3.219 local terms energy: -205.594265 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -41.443 flat angles C4'-P-C4' energy: -40.080 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -48.574 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: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -772.629831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.629831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.229831 (E_RNA) where: Base-Base interactions energy: -429.009 where: short stacking energy: -168.972 Base-Backbone interact. energy: -2.963 local terms energy: -209.258133 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -35.777 flat angles C4'-P-C4' energy: -44.400 flat angles P-C4'-P energy: -35.741 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: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -772.329318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.329318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.929318 (E_RNA) where: Base-Base interactions energy: -431.974 where: short stacking energy: -172.165 Base-Backbone interact. energy: -2.131 local terms energy: -206.823985 where: bonds (distance) C4'-P energy: -42.967 bonds (distance) P-C4' energy: -42.152 flat angles C4'-P-C4' energy: -40.468 flat angles P-C4'-P energy: -34.037 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: -131.400 (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: 381 Temperature: 1.200000 Total energy: -767.116442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.116442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.516442 (E_RNA) where: Base-Base interactions energy: -432.251 where: short stacking energy: -164.421 Base-Backbone interact. energy: -3.246 local terms energy: -202.019029 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -41.793 flat angles C4'-P-C4' energy: -43.740 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: -129.600 (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: 381 Temperature: 1.250000 Total energy: -758.955369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.955369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.555369 (E_RNA) where: Base-Base interactions energy: -416.952 where: short stacking energy: -165.790 Base-Backbone interact. energy: -3.063 local terms energy: -207.539987 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -36.494 flat angles C4'-P-C4' energy: -45.611 flat angles P-C4'-P energy: -34.745 tors. eta vs tors. theta energy: -46.427 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: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -748.806197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.806197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.206197 (E_RNA) where: Base-Base interactions energy: -408.523 where: short stacking energy: -168.850 Base-Backbone interact. energy: -2.906 local terms energy: -207.776801 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -46.278 Dist. restrs. and SS energy: -129.600 (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: 381 Temperature: 1.350000 Total energy: -754.020956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.020956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.620956 (E_RNA) where: Base-Base interactions energy: -409.447 where: short stacking energy: -152.406 Base-Backbone interact. energy: -3.034 local terms energy: -210.139808 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -43.129 flat angles P-C4'-P energy: -33.574 tors. eta vs tors. theta energy: -45.456 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: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -786.484947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.484947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.084947 (E_RNA) where: Base-Base interactions energy: -435.389 where: short stacking energy: -166.748 Base-Backbone interact. energy: -2.964 local terms energy: -216.732293 where: bonds (distance) C4'-P energy: -47.703 bonds (distance) P-C4' energy: -42.066 flat angles C4'-P-C4' energy: -43.691 flat angles P-C4'-P energy: -35.672 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: -131.400 (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: 382 Temperature: 0.950000 Total energy: -782.555051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.555051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.155051 (E_RNA) where: Base-Base interactions energy: -437.230 where: short stacking energy: -167.079 Base-Backbone interact. energy: -3.062 local terms energy: -210.863610 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -38.094 flat angles P-C4'-P energy: -35.346 tors. eta vs tors. theta energy: -47.044 Dist. restrs. and SS energy: -131.400 (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: 382 Temperature: 1.000000 Total energy: -777.826706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.826706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.426706 (E_RNA) where: Base-Base interactions energy: -427.541 where: short stacking energy: -169.530 Base-Backbone interact. energy: -3.040 local terms energy: -215.845360 where: bonds (distance) C4'-P energy: -47.637 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -41.877 flat angles P-C4'-P energy: -33.701 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: -131.400 (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: 382 Temperature: 1.050000 Total energy: -772.571042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.571042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.171042 (E_RNA) where: Base-Base interactions energy: -424.877 where: short stacking energy: -162.388 Base-Backbone interact. energy: -3.695 local terms energy: -212.599643 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -40.999 flat angles C4'-P-C4' energy: -45.770 flat angles P-C4'-P energy: -33.470 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: -131.400 (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: 382 Temperature: 1.100000 Total energy: -764.279841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.279841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.879841 (E_RNA) where: Base-Base interactions energy: -418.683 where: short stacking energy: -169.659 Base-Backbone interact. energy: -2.900 local terms energy: -211.296692 where: bonds (distance) C4'-P energy: -44.805 bonds (distance) P-C4' energy: -43.126 flat angles C4'-P-C4' energy: -44.869 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -45.292 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: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -776.304683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.304683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.904683 (E_RNA) where: Base-Base interactions energy: -432.150 where: short stacking energy: -160.882 Base-Backbone interact. energy: -2.945 local terms energy: -209.809624 where: bonds (distance) C4'-P energy: -43.456 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -44.268 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: -131.400 (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: 382 Temperature: 1.200000 Total energy: -767.963188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.963188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.563188 (E_RNA) where: Base-Base interactions energy: -426.358 where: short stacking energy: -171.600 Base-Backbone interact. energy: -2.995 local terms energy: -207.210020 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -42.625 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -33.690 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: -131.400 (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: 382 Temperature: 1.250000 Total energy: -766.017481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.017481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.617481 (E_RNA) where: Base-Base interactions energy: -421.906 where: short stacking energy: -156.447 Base-Backbone interact. energy: -3.262 local terms energy: -209.449581 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -41.919 flat angles P-C4'-P energy: -36.303 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: 382 Temperature: 1.300000 Total energy: -750.655761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.655761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.055761 (E_RNA) where: Base-Base interactions energy: -414.051 where: short stacking energy: -153.207 Base-Backbone interact. energy: -3.270 local terms energy: -203.734759 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -39.721 flat angles P-C4'-P energy: -35.231 tors. eta vs tors. theta energy: -42.929 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: 382 Temperature: 1.350000 Total energy: -739.818030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.818030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.818030 (E_RNA) where: Base-Base interactions energy: -407.690 where: short stacking energy: -165.188 Base-Backbone interact. energy: 2.668 local terms energy: -208.796304 where: bonds (distance) C4'-P energy: -44.059 bonds (distance) P-C4' energy: -40.636 flat angles C4'-P-C4' energy: -44.639 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -783.569501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.569501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.169501 (E_RNA) where: Base-Base interactions energy: -428.589 where: short stacking energy: -159.075 Base-Backbone interact. energy: -3.346 local terms energy: -220.234606 where: bonds (distance) C4'-P energy: -48.614 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -44.436 flat angles P-C4'-P energy: -35.535 tors. eta vs tors. theta energy: -47.368 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: 2, replica: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -783.039858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.039858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.639858 (E_RNA) where: Base-Base interactions energy: -436.528 where: short stacking energy: -174.527 Base-Backbone interact. energy: -2.944 local terms energy: -212.167715 where: bonds (distance) C4'-P energy: -43.016 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -44.033 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -49.969 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: 3, replica: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -783.860177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.860177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.260177 (E_RNA) where: Base-Base interactions energy: -440.402 where: short stacking energy: -173.112 Base-Backbone interact. energy: -2.937 local terms energy: -210.921191 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -41.847 flat angles C4'-P-C4' energy: -43.996 flat angles P-C4'-P energy: -32.156 tors. eta vs tors. theta energy: -48.756 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: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -767.090388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.090388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.090388 (E_RNA) where: Base-Base interactions energy: -417.107 where: short stacking energy: -161.974 Base-Backbone interact. energy: -3.326 local terms energy: -220.657531 where: bonds (distance) C4'-P energy: -48.075 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -45.305 flat angles P-C4'-P energy: -35.684 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -773.942435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.942435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.542435 (E_RNA) where: Base-Base interactions energy: -427.064 where: short stacking energy: -169.647 Base-Backbone interact. energy: -2.967 local terms energy: -212.511155 where: bonds (distance) C4'-P energy: -43.286 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -45.210 flat angles P-C4'-P energy: -35.498 tors. eta vs tors. theta energy: -45.782 Dist. restrs. and SS energy: -131.400 (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: 383 Temperature: 1.150000 Total energy: -770.760261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.760261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.160261 (E_RNA) where: Base-Base interactions energy: -430.724 where: short stacking energy: -165.732 Base-Backbone interact. energy: -2.958 local terms energy: -207.478065 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -39.857 flat angles P-C4'-P energy: -33.292 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: -129.600 (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: 383 Temperature: 1.200000 Total energy: -765.700608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.700608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.300608 (E_RNA) where: Base-Base interactions energy: -422.342 where: short stacking energy: -157.752 Base-Backbone interact. energy: -3.105 local terms energy: -208.854076 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -41.249 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -45.793 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: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -752.401999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.401999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.001999 (E_RNA) where: Base-Base interactions energy: -404.872 where: short stacking energy: -152.012 Base-Backbone interact. energy: -3.008 local terms energy: -213.121695 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -43.893 flat angles P-C4'-P energy: -34.058 tors. eta vs tors. theta energy: -47.985 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: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -760.840332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.840332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.440332 (E_RNA) where: Base-Base interactions energy: -413.614 where: short stacking energy: -159.464 Base-Backbone interact. energy: -3.107 local terms energy: -212.718937 where: bonds (distance) C4'-P energy: -42.991 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -44.121 flat angles P-C4'-P energy: -34.949 tors. eta vs tors. theta energy: -45.935 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: 10, replica: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -744.184831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.184831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.584831 (E_RNA) where: Base-Base interactions energy: -406.575 where: short stacking energy: -152.759 Base-Backbone interact. energy: -2.986 local terms energy: -205.023850 where: bonds (distance) C4'-P energy: -44.082 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -41.697 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -45.607 Dist. restrs. and SS energy: -129.600 (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: 384 Temperature: 0.900000 Total energy: -783.063179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.063179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.663179 (E_RNA) where: Base-Base interactions energy: -442.423 where: short stacking energy: -173.973 Base-Backbone interact. energy: -0.732 local terms energy: -208.508513 where: bonds (distance) C4'-P energy: -43.502 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -40.412 flat angles P-C4'-P energy: -34.322 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: 2, replica: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -781.663476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.663476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.463476 (E_RNA) where: Base-Base interactions energy: -434.435 where: short stacking energy: -171.297 Base-Backbone interact. energy: -3.296 local terms energy: -210.732816 where: bonds (distance) C4'-P energy: -45.746 bonds (distance) P-C4' energy: -44.225 flat angles C4'-P-C4' energy: -42.231 flat angles P-C4'-P energy: -30.289 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: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -777.125462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.125462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.125462 (E_RNA) where: Base-Base interactions energy: -437.621 where: short stacking energy: -168.096 Base-Backbone interact. energy: -2.980 local terms energy: -210.523904 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -42.878 flat angles C4'-P-C4' energy: -39.201 flat angles P-C4'-P energy: -33.593 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -774.716792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.716792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.116792 (E_RNA) where: Base-Base interactions energy: -426.086 where: short stacking energy: -167.467 Base-Backbone interact. energy: -3.661 local terms energy: -215.370092 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -43.388 flat angles C4'-P-C4' energy: -43.380 flat angles P-C4'-P energy: -34.559 tors. eta vs tors. theta energy: -49.203 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: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -750.687858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.687858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.687858 (E_RNA) where: Base-Base interactions energy: -414.184 where: short stacking energy: -169.037 Base-Backbone interact. energy: -3.230 local terms energy: -207.274056 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -42.142 flat angles C4'-P-C4' energy: -41.614 flat angles P-C4'-P energy: -31.470 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -776.513794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.513794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.113794 (E_RNA) where: Base-Base interactions energy: -433.617 where: short stacking energy: -172.010 Base-Backbone interact. energy: -2.994 local terms energy: -208.503197 where: bonds (distance) C4'-P energy: -41.876 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -34.099 tors. eta vs tors. theta energy: -47.521 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: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -751.879962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.879962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.679962 (E_RNA) where: Base-Base interactions energy: -405.752 where: short stacking energy: -158.466 Base-Backbone interact. energy: -3.256 local terms energy: -209.671885 where: bonds (distance) C4'-P energy: -44.967 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -45.688 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -45.956 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: 8, replica: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -758.400710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.400710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.000710 (E_RNA) where: Base-Base interactions energy: -418.014 where: short stacking energy: -158.134 Base-Backbone interact. energy: -2.969 local terms energy: -206.017282 where: bonds (distance) C4'-P energy: -42.511 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -42.042 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -46.327 Dist. restrs. and SS energy: -131.400 (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: 384 Temperature: 1.300000 Total energy: -747.786066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.786066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.786066 (E_RNA) where: Base-Base interactions energy: -410.923 where: short stacking energy: -160.239 Base-Backbone interact. energy: -2.947 local terms energy: -207.916892 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -43.407 flat angles P-C4'-P energy: -33.479 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: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -753.534983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.534983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.134983 (E_RNA) where: Base-Base interactions energy: -416.634 where: short stacking energy: -157.766 Base-Backbone interact. energy: -3.495 local terms energy: -202.006497 where: bonds (distance) C4'-P energy: -39.576 bonds (distance) P-C4' energy: -44.998 flat angles C4'-P-C4' energy: -42.556 flat angles P-C4'-P energy: -29.861 tors. eta vs tors. theta energy: -45.015 Dist. restrs. and SS energy: -131.400 (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: 385 Temperature: 0.900000 Total energy: -786.865408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.865408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.465408 (E_RNA) where: Base-Base interactions energy: -432.277 where: short stacking energy: -167.814 Base-Backbone interact. energy: -3.627 local terms energy: -219.561831 where: bonds (distance) C4'-P energy: -45.728 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -43.107 flat angles P-C4'-P energy: -35.865 tors. eta vs tors. theta energy: -50.171 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: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -771.408787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.408787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.008787 (E_RNA) where: Base-Base interactions energy: -427.189 where: short stacking energy: -161.709 Base-Backbone interact. energy: -3.333 local terms energy: -209.486080 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -43.078 flat angles P-C4'-P energy: -34.974 tors. eta vs tors. theta energy: -44.451 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: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -779.391645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.391645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.991645 (E_RNA) where: Base-Base interactions energy: -429.510 where: short stacking energy: -167.306 Base-Backbone interact. energy: -2.948 local terms energy: -215.534463 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: -48.668 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: 4, replica: 3 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -780.524372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.524372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.124372 (E_RNA) where: Base-Base interactions energy: -437.840 where: short stacking energy: -169.338 Base-Backbone interact. energy: -2.982 local terms energy: -208.302497 where: bonds (distance) C4'-P energy: -47.058 bonds (distance) P-C4' energy: -41.772 flat angles C4'-P-C4' energy: -39.660 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: -131.400 (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: 385 Temperature: 1.100000 Total energy: -767.025405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.025405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.225405 (E_RNA) where: Base-Base interactions energy: -422.335 where: short stacking energy: -166.365 Base-Backbone interact. energy: -2.973 local terms energy: -213.917486 where: bonds (distance) C4'-P energy: -46.271 bonds (distance) P-C4' energy: -41.446 flat angles C4'-P-C4' energy: -43.865 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -48.857 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: 6, replica: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -776.600408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.600408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.200408 (E_RNA) where: Base-Base interactions energy: -429.744 where: short stacking energy: -167.086 Base-Backbone interact. energy: -2.378 local terms energy: -213.078492 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -44.208 flat angles P-C4'-P energy: -32.869 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: -131.400 (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: 385 Temperature: 1.200000 Total energy: -745.529056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.529056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.129056 (E_RNA) where: Base-Base interactions energy: -410.515 where: short stacking energy: -157.164 Base-Backbone interact. energy: -3.226 local terms energy: -200.387519 where: bonds (distance) C4'-P energy: -46.677 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -40.126 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -43.011 Dist. restrs. and SS energy: -131.400 (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: 385 Temperature: 1.250000 Total energy: -764.751280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.751280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.351280 (E_RNA) where: Base-Base interactions energy: -423.948 where: short stacking energy: -166.037 Base-Backbone interact. energy: -2.959 local terms energy: -206.444872 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -41.744 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -46.621 Dist. restrs. and SS energy: -131.400 (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: 385 Temperature: 1.300000 Total energy: -751.724643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.724643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.124643 (E_RNA) where: Base-Base interactions energy: -411.209 where: short stacking energy: -151.837 Base-Backbone interact. energy: -3.250 local terms energy: -207.665614 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -45.455 flat angles C4'-P-C4' energy: -39.878 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -43.743 Dist. restrs. and SS energy: -129.600 (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: 385 Temperature: 1.350000 Total energy: -754.883282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.883282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.083282 (E_RNA) where: Base-Base interactions energy: -418.628 where: short stacking energy: -162.813 Base-Backbone interact. energy: -3.029 local terms energy: -205.426289 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -38.882 flat angles C4'-P-C4' energy: -41.923 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: -50.106 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: 1, replica: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -794.466456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.466456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.066456 (E_RNA) where: Base-Base interactions energy: -439.791 where: short stacking energy: -171.590 Base-Backbone interact. energy: -3.057 local terms energy: -220.218618 where: bonds (distance) C4'-P energy: -48.018 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -44.651 flat angles P-C4'-P energy: -34.752 tors. eta vs tors. theta energy: -48.477 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: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -782.106551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.106551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.706551 (E_RNA) where: Base-Base interactions energy: -434.603 where: short stacking energy: -165.561 Base-Backbone interact. energy: -3.835 local terms energy: -212.269125 where: bonds (distance) C4'-P energy: -45.707 bonds (distance) P-C4' energy: -44.526 flat angles C4'-P-C4' energy: -40.364 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -50.534 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: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -783.960594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.960594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.560594 (E_RNA) where: Base-Base interactions energy: -436.208 where: short stacking energy: -167.740 Base-Backbone interact. energy: -3.126 local terms energy: -213.226427 where: bonds (distance) C4'-P energy: -48.358 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -42.750 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -48.479 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: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -786.890442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.890442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.490442 (E_RNA) where: Base-Base interactions energy: -440.820 where: short stacking energy: -171.562 Base-Backbone interact. energy: -3.028 local terms energy: -211.642405 where: bonds (distance) C4'-P energy: -43.827 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -43.492 flat angles P-C4'-P energy: -34.262 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: -131.400 (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: 386 Temperature: 1.100000 Total energy: -781.173220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.173220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.773220 (E_RNA) where: Base-Base interactions energy: -424.825 where: short stacking energy: -161.162 Base-Backbone interact. energy: -2.956 local terms energy: -221.992756 where: bonds (distance) C4'-P energy: -47.646 bonds (distance) P-C4' energy: -44.930 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -36.423 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: -131.400 (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: 386 Temperature: 1.150000 Total energy: -774.061099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.061099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.061099 (E_RNA) where: Base-Base interactions energy: -433.595 where: short stacking energy: -167.509 Base-Backbone interact. energy: -3.905 local terms energy: -210.560721 where: bonds (distance) C4'-P energy: -46.974 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -45.859 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -45.292 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -771.670620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.670620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.270620 (E_RNA) where: Base-Base interactions energy: -422.058 where: short stacking energy: -165.895 Base-Backbone interact. energy: -4.206 local terms energy: -214.006757 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -41.136 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -34.620 tors. eta vs tors. theta energy: -48.937 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: 8, replica: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -766.903077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.903077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.103077 (E_RNA) where: Base-Base interactions energy: -426.737 where: short stacking energy: -162.676 Base-Backbone interact. energy: -3.190 local terms energy: -209.175784 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -42.467 flat angles C4'-P-C4' energy: -44.234 flat angles P-C4'-P energy: -34.185 tors. eta vs tors. theta energy: -45.580 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: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -758.570266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.570266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.970266 (E_RNA) where: Base-Base interactions energy: -415.481 where: short stacking energy: -159.657 Base-Backbone interact. energy: -2.867 local terms energy: -210.621660 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -40.973 flat angles C4'-P-C4' energy: -41.425 flat angles P-C4'-P energy: -35.684 tors. eta vs tors. theta energy: -46.352 Dist. restrs. and SS energy: -129.600 (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: 386 Temperature: 1.350000 Total energy: -760.187614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.187614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.787614 (E_RNA) where: Base-Base interactions energy: -418.289 where: short stacking energy: -156.396 Base-Backbone interact. energy: -3.102 local terms energy: -207.396608 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -43.232 flat angles C4'-P-C4' energy: -42.662 flat angles P-C4'-P energy: -34.134 tors. eta vs tors. theta energy: -43.230 Dist. restrs. and SS energy: -131.400 (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: 387 Temperature: 0.900000 Total energy: -790.197094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.197094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.797094 (E_RNA) where: Base-Base interactions energy: -439.842 where: short stacking energy: -171.920 Base-Backbone interact. energy: -3.002 local terms energy: -215.953103 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -42.308 flat angles C4'-P-C4' energy: -43.508 flat angles P-C4'-P energy: -34.754 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: -131.400 (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: 387 Temperature: 0.950000 Total energy: -782.600313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.600313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.200313 (E_RNA) where: Base-Base interactions energy: -433.200 where: short stacking energy: -169.871 Base-Backbone interact. energy: -2.753 local terms energy: -215.247748 where: bonds (distance) C4'-P energy: -46.742 bonds (distance) P-C4' energy: -44.433 flat angles C4'-P-C4' energy: -45.209 flat angles P-C4'-P energy: -33.022 tors. eta vs tors. theta energy: -45.842 Dist. restrs. and SS energy: -131.400 (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: 387 Temperature: 1.000000 Total energy: -779.958512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.958512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.558512 (E_RNA) where: Base-Base interactions energy: -429.116 where: short stacking energy: -171.495 Base-Backbone interact. energy: -1.272 local terms energy: -218.169852 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -41.729 flat angles C4'-P-C4' energy: -47.289 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -47.553 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: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -757.226512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.226512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.226512 (E_RNA) where: Base-Base interactions energy: -418.428 where: short stacking energy: -163.231 Base-Backbone interact. energy: -3.373 local terms energy: -209.425537 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -40.617 flat angles C4'-P-C4' energy: -44.605 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -45.278 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -768.440256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.440256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.640256 (E_RNA) where: Base-Base interactions energy: -427.054 where: short stacking energy: -164.322 Base-Backbone interact. energy: -2.560 local terms energy: -211.025989 where: bonds (distance) C4'-P energy: -47.185 bonds (distance) P-C4' energy: -39.885 flat angles C4'-P-C4' energy: -44.527 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -47.069 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: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -762.602483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.602483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.602483 (E_RNA) where: Base-Base interactions energy: -422.778 where: short stacking energy: -164.500 Base-Backbone interact. energy: -3.126 local terms energy: -210.698852 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -46.811 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -766.198613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.198613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.598613 (E_RNA) where: Base-Base interactions energy: -428.124 where: short stacking energy: -166.293 Base-Backbone interact. energy: -3.552 local terms energy: -204.922561 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -39.884 flat angles P-C4'-P energy: -30.782 tors. eta vs tors. theta energy: -47.966 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: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -759.935470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.935470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.335470 (E_RNA) where: Base-Base interactions energy: -414.907 where: short stacking energy: -158.780 Base-Backbone interact. energy: -3.019 local terms energy: -212.409087 where: bonds (distance) C4'-P energy: -46.121 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -42.000 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: -129.600 (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: 387 Temperature: 1.300000 Total energy: -751.127170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.127170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.727170 (E_RNA) where: Base-Base interactions energy: -421.334 where: short stacking energy: -166.094 Base-Backbone interact. energy: -3.034 local terms energy: -195.358736 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -42.598 flat angles C4'-P-C4' energy: -36.263 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -41.410 Dist. restrs. and SS energy: -131.400 (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: 387 Temperature: 1.350000 Total energy: -750.429055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.429055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.829055 (E_RNA) where: Base-Base interactions energy: -411.913 where: short stacking energy: -161.807 Base-Backbone interact. energy: -2.429 local terms energy: -206.487108 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -42.838 flat angles P-C4'-P energy: -28.453 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: 1, replica: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -781.662278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.662278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.262278 (E_RNA) where: Base-Base interactions energy: -431.613 where: short stacking energy: -170.752 Base-Backbone interact. energy: -3.274 local terms energy: -215.375792 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -43.958 flat angles C4'-P-C4' energy: -46.019 flat angles P-C4'-P energy: -35.346 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: -131.400 (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: 388 Temperature: 0.950000 Total energy: -783.526617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.526617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.926617 (E_RNA) where: Base-Base interactions energy: -436.208 where: short stacking energy: -170.917 Base-Backbone interact. energy: -3.034 local terms energy: -214.684549 where: bonds (distance) C4'-P energy: -46.387 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -42.587 flat angles P-C4'-P energy: -33.124 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: -129.600 (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: 388 Temperature: 1.000000 Total energy: -779.537653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.537653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.137653 (E_RNA) where: Base-Base interactions energy: -433.749 where: short stacking energy: -170.623 Base-Backbone interact. energy: -3.368 local terms energy: -211.020481 where: bonds (distance) C4'-P energy: -46.404 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -40.700 flat angles P-C4'-P energy: -31.421 tors. eta vs tors. theta energy: -47.093 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: 4, replica: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -768.859430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.859430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.659430 (E_RNA) where: Base-Base interactions energy: -424.582 where: short stacking energy: -165.530 Base-Backbone interact. energy: -4.747 local terms energy: -206.330518 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -39.348 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -47.674 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: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -771.470975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.470975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.470975 (E_RNA) where: Base-Base interactions energy: -427.341 where: short stacking energy: -161.500 Base-Backbone interact. energy: -3.064 local terms energy: -215.065913 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -44.930 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -770.889839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.889839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.889839 (E_RNA) where: Base-Base interactions energy: -427.766 where: short stacking energy: -162.873 Base-Backbone interact. energy: -3.060 local terms energy: -214.063304 where: bonds (distance) C4'-P energy: -48.320 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -41.761 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -45.954 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -763.648149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.648149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.048149 (E_RNA) where: Base-Base interactions energy: -420.814 where: short stacking energy: -162.655 Base-Backbone interact. energy: -3.068 local terms energy: -210.166626 where: bonds (distance) C4'-P energy: -45.744 bonds (distance) P-C4' energy: -42.464 flat angles C4'-P-C4' energy: -43.295 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -46.321 Dist. restrs. and SS energy: -129.600 (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: 388 Temperature: 1.250000 Total energy: -768.219357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.219357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.619357 (E_RNA) where: Base-Base interactions energy: -433.912 where: short stacking energy: -161.907 Base-Backbone interact. energy: -2.460 local terms energy: -202.247426 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -42.291 flat angles C4'-P-C4' energy: -36.316 flat angles P-C4'-P energy: -33.880 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: 9, replica: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -746.942629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.942629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.142629 (E_RNA) where: Base-Base interactions energy: -409.157 where: short stacking energy: -158.500 Base-Backbone interact. energy: -3.011 local terms energy: -206.974601 where: bonds (distance) C4'-P energy: -43.274 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -42.530 flat angles P-C4'-P energy: -35.728 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: 10, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -751.879511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.879511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.279511 (E_RNA) where: Base-Base interactions energy: -415.609 where: short stacking energy: -155.129 Base-Backbone interact. energy: -4.033 local terms energy: -202.637197 where: bonds (distance) C4'-P energy: -42.447 bonds (distance) P-C4' energy: -40.095 flat angles C4'-P-C4' energy: -40.307 flat angles P-C4'-P energy: -32.101 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: -129.600 (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: 389 Temperature: 0.900000 Total energy: -788.047831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.047831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.647831 (E_RNA) where: Base-Base interactions energy: -438.469 where: short stacking energy: -172.473 Base-Backbone interact. energy: -3.842 local terms energy: -214.335963 where: bonds (distance) C4'-P energy: -44.060 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -41.963 flat angles P-C4'-P energy: -35.521 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: -131.400 (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: 389 Temperature: 0.950000 Total energy: -785.252697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.252697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.852697 (E_RNA) where: Base-Base interactions energy: -435.634 where: short stacking energy: -171.350 Base-Backbone interact. energy: -3.874 local terms energy: -214.345003 where: bonds (distance) C4'-P energy: -44.508 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -43.041 flat angles P-C4'-P energy: -35.958 tors. eta vs tors. theta energy: -49.909 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: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -774.437054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.437054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.237054 (E_RNA) where: Base-Base interactions energy: -422.148 where: short stacking energy: -162.331 Base-Backbone interact. energy: -2.914 local terms energy: -216.174950 where: bonds (distance) C4'-P energy: -46.551 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -44.663 flat angles P-C4'-P energy: -33.180 tors. eta vs tors. theta energy: -46.322 Dist. restrs. and SS energy: -133.200 (S_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: 389 Temperature: 1.050000 Total energy: -777.579871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.579871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.579871 (E_RNA) where: Base-Base interactions energy: -439.519 where: short stacking energy: -170.532 Base-Backbone interact. energy: -3.020 local terms energy: -209.040280 where: bonds (distance) C4'-P energy: -47.256 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -41.704 flat angles P-C4'-P energy: -28.885 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -767.697722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.697722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.297722 (E_RNA) where: Base-Base interactions energy: -424.194 where: short stacking energy: -158.305 Base-Backbone interact. energy: -3.655 local terms energy: -208.448245 where: bonds (distance) C4'-P energy: -43.786 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -33.479 tors. eta vs tors. theta energy: -45.996 Dist. restrs. and SS energy: -131.400 (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: 389 Temperature: 1.150000 Total energy: -762.364256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.364256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.364256 (E_RNA) where: Base-Base interactions energy: -425.087 where: short stacking energy: -161.472 Base-Backbone interact. energy: -2.601 local terms energy: -208.675677 where: bonds (distance) C4'-P energy: -46.143 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -40.835 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -45.517 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -765.469575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.469575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.869575 (E_RNA) where: Base-Base interactions energy: -424.917 where: short stacking energy: -162.089 Base-Backbone interact. energy: -3.237 local terms energy: -207.715238 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -42.599 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: -129.600 (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: 389 Temperature: 1.250000 Total energy: -766.984687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.984687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.984687 (E_RNA) where: Base-Base interactions energy: -428.325 where: short stacking energy: -164.340 Base-Backbone interact. energy: -3.107 local terms energy: -209.552450 where: bonds (distance) C4'-P energy: -45.541 bonds (distance) P-C4' energy: -44.850 flat angles C4'-P-C4' energy: -45.320 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -44.395 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -762.149684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.149684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.549684 (E_RNA) where: Base-Base interactions energy: -423.040 where: short stacking energy: -160.860 Base-Backbone interact. energy: -2.963 local terms energy: -206.546551 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -30.581 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: 10, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -749.031378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.031378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.031378 (E_RNA) where: Base-Base interactions energy: -420.677 where: short stacking energy: -159.216 Base-Backbone interact. energy: -3.129 local terms energy: -199.225816 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -38.679 flat angles C4'-P-C4' energy: -41.253 flat angles P-C4'-P energy: -31.784 tors. eta vs tors. theta energy: -45.532 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -794.326423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.326423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.926423 (E_RNA) where: Base-Base interactions energy: -442.177 where: short stacking energy: -177.600 Base-Backbone interact. energy: -2.936 local terms energy: -217.812916 where: bonds (distance) C4'-P energy: -45.153 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -44.680 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: -131.400 (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: 390 Temperature: 0.950000 Total energy: -777.183008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.183008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.583008 (E_RNA) where: Base-Base interactions energy: -424.945 where: short stacking energy: -164.410 Base-Backbone interact. energy: -4.995 local terms energy: -217.642884 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -43.798 flat angles P-C4'-P energy: -35.205 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: -129.600 (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: 390 Temperature: 1.000000 Total energy: -772.108515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.108515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.308515 (E_RNA) where: Base-Base interactions energy: -424.124 where: short stacking energy: -166.983 Base-Backbone interact. energy: -2.954 local terms energy: -217.230102 where: bonds (distance) C4'-P energy: -45.869 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -43.176 flat angles P-C4'-P energy: -34.130 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: -127.800 (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: 390 Temperature: 1.050000 Total energy: -773.857914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.857914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.257914 (E_RNA) where: Base-Base interactions energy: -425.627 where: short stacking energy: -164.156 Base-Backbone interact. energy: -3.221 local terms energy: -215.409245 where: bonds (distance) C4'-P energy: -44.872 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -45.759 flat angles P-C4'-P energy: -31.114 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: -129.600 (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: 390 Temperature: 1.100000 Total energy: -770.358562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.358562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.958562 (E_RNA) where: Base-Base interactions energy: -423.690 where: short stacking energy: -163.243 Base-Backbone interact. energy: -2.489 local terms energy: -212.780351 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -43.875 flat angles C4'-P-C4' energy: -39.130 flat angles P-C4'-P energy: -36.201 tors. eta vs tors. theta energy: -47.209 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: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -755.188276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.188276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.188276 (E_RNA) where: Base-Base interactions energy: -419.466 where: short stacking energy: -166.575 Base-Backbone interact. energy: -2.923 local terms energy: -206.799740 where: bonds (distance) C4'-P energy: -47.309 bonds (distance) P-C4' energy: -42.725 flat angles C4'-P-C4' energy: -40.321 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -763.562392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.562392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.562392 (E_RNA) where: Base-Base interactions energy: -421.060 where: short stacking energy: -157.195 Base-Backbone interact. energy: -3.005 local terms energy: -213.497169 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -43.315 flat angles C4'-P-C4' energy: -44.726 flat angles P-C4'-P energy: -35.022 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: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -759.657272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.657272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.057272 (E_RNA) where: Base-Base interactions energy: -419.427 where: short stacking energy: -160.757 Base-Backbone interact. energy: -2.696 local terms energy: -207.934133 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -44.004 flat angles C4'-P-C4' energy: -42.268 flat angles P-C4'-P energy: -32.475 tors. eta vs tors. theta energy: -45.405 Dist. restrs. and SS energy: -129.600 (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: 390 Temperature: 1.300000 Total energy: -756.634837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.634837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.834837 (E_RNA) where: Base-Base interactions energy: -415.530 where: short stacking energy: -155.623 Base-Backbone interact. energy: -3.271 local terms energy: -210.034395 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -42.621 flat angles P-C4'-P energy: -36.097 tors. eta vs tors. theta energy: -45.071 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: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -751.496331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.496331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.496331 (E_RNA) where: Base-Base interactions energy: -413.735 where: short stacking energy: -161.588 Base-Backbone interact. energy: -3.057 local terms energy: -208.703956 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -43.566 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -787.209875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.209875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.809875 (E_RNA) where: Base-Base interactions energy: -433.883 where: short stacking energy: -167.960 Base-Backbone interact. energy: -3.831 local terms energy: -218.095830 where: bonds (distance) C4'-P energy: -47.343 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -43.367 flat angles P-C4'-P energy: -36.138 tors. eta vs tors. theta energy: -49.556 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: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -778.267170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.267170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.667170 (E_RNA) where: Base-Base interactions energy: -431.797 where: short stacking energy: -172.906 Base-Backbone interact. energy: -3.045 local terms energy: -213.825074 where: bonds (distance) C4'-P energy: -48.659 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -43.072 flat angles P-C4'-P energy: -31.062 tors. eta vs tors. theta energy: -46.030 Dist. restrs. and SS energy: -129.600 (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: 391 Temperature: 1.000000 Total energy: -767.791210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.791210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.191210 (E_RNA) where: Base-Base interactions energy: -425.259 where: short stacking energy: -167.410 Base-Backbone interact. energy: -2.867 local terms energy: -210.066128 where: bonds (distance) C4'-P energy: -45.820 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -42.667 flat angles P-C4'-P energy: -29.779 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: -129.600 (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: 391 Temperature: 1.050000 Total energy: -764.002755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.002755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.802755 (E_RNA) where: Base-Base interactions energy: -418.329 where: short stacking energy: -165.012 Base-Backbone interact. energy: -2.941 local terms energy: -209.532972 where: bonds (distance) C4'-P energy: -44.024 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -34.085 tors. eta vs tors. theta energy: -46.862 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: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -761.245585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.245585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.645585 (E_RNA) where: Base-Base interactions energy: -413.137 where: short stacking energy: -157.996 Base-Backbone interact. energy: -2.972 local terms energy: -215.537062 where: bonds (distance) C4'-P energy: -47.041 bonds (distance) P-C4' energy: -40.710 flat angles C4'-P-C4' energy: -44.642 flat angles P-C4'-P energy: -36.832 tors. eta vs tors. theta energy: -46.313 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: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -768.800886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.800886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.600886 (E_RNA) where: Base-Base interactions energy: -422.903 where: short stacking energy: -157.626 Base-Backbone interact. energy: -2.535 local terms energy: -210.163176 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -44.133 flat angles C4'-P-C4' energy: -42.561 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -46.312 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: 7, replica: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -763.331017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.331017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.531017 (E_RNA) where: Base-Base interactions energy: -413.831 where: short stacking energy: -164.454 Base-Backbone interact. energy: -2.965 local terms energy: -218.734176 where: bonds (distance) C4'-P energy: -44.800 bonds (distance) P-C4' energy: -43.864 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -34.800 tors. eta vs tors. theta energy: -50.229 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: 8, replica: 9 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -754.003886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.003886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.403886 (E_RNA) where: Base-Base interactions energy: -409.792 where: short stacking energy: -161.609 Base-Backbone interact. energy: -0.586 local terms energy: -214.026179 where: bonds (distance) C4'-P energy: -48.349 bonds (distance) P-C4' energy: -40.452 flat angles C4'-P-C4' energy: -45.943 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -44.930 Dist. restrs. and SS energy: -129.600 (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: 391 Temperature: 1.300000 Total energy: -746.494560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.494560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.894560 (E_RNA) where: Base-Base interactions energy: -408.612 where: short stacking energy: -159.053 Base-Backbone interact. energy: -2.983 local terms energy: -205.299172 where: bonds (distance) C4'-P energy: -45.638 bonds (distance) P-C4' energy: -43.021 flat angles C4'-P-C4' energy: -45.548 flat angles P-C4'-P energy: -28.008 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: 391 Temperature: 1.350000 Total energy: -751.061539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.061539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.861539 (E_RNA) where: Base-Base interactions energy: -414.601 where: short stacking energy: -160.533 Base-Backbone interact. energy: -3.063 local terms energy: -200.197926 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -40.789 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -46.217 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: 1, replica: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -787.467942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.467942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.067942 (E_RNA) where: Base-Base interactions energy: -437.321 where: short stacking energy: -169.420 Base-Backbone interact. energy: -3.022 local terms energy: -215.724875 where: bonds (distance) C4'-P energy: -47.148 bonds (distance) P-C4' energy: -44.449 flat angles C4'-P-C4' energy: -40.829 flat angles P-C4'-P energy: -34.087 tors. eta vs tors. theta energy: -49.211 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: 2, replica: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -785.454527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.454527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.254527 (E_RNA) where: Base-Base interactions energy: -434.277 where: short stacking energy: -169.253 Base-Backbone interact. energy: -3.042 local terms energy: -214.934875 where: bonds (distance) C4'-P energy: -44.714 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -44.997 flat angles P-C4'-P energy: -31.387 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: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -770.581955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.581955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.981955 (E_RNA) where: Base-Base interactions energy: -422.908 where: short stacking energy: -161.293 Base-Backbone interact. energy: -3.548 local terms energy: -214.525404 where: bonds (distance) C4'-P energy: -46.457 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -43.958 flat angles P-C4'-P energy: -36.327 tors. eta vs tors. theta energy: -43.792 Dist. restrs. and SS energy: -129.600 (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: 392 Temperature: 1.050000 Total energy: -760.164556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.164556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.164556 (E_RNA) where: Base-Base interactions energy: -429.075 where: short stacking energy: -162.625 Base-Backbone interact. energy: -1.503 local terms energy: -203.585754 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -42.567 flat angles C4'-P-C4' energy: -39.508 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -43.802 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -773.776698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.776698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.776698 (E_RNA) where: Base-Base interactions energy: -434.403 where: short stacking energy: -168.863 Base-Backbone interact. energy: -2.949 local terms energy: -210.425260 where: bonds (distance) C4'-P energy: -44.777 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -45.939 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -46.145 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -770.397152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.397152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.997152 (E_RNA) where: Base-Base interactions energy: -428.938 where: short stacking energy: -165.614 Base-Backbone interact. energy: -2.575 local terms energy: -207.483709 where: bonds (distance) C4'-P energy: -43.702 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -39.635 flat angles P-C4'-P energy: -32.589 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: -131.400 (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: 392 Temperature: 1.200000 Total energy: -761.418580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.418580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.818580 (E_RNA) where: Base-Base interactions energy: -412.848 where: short stacking energy: -161.131 Base-Backbone interact. energy: -4.799 local terms energy: -214.171937 where: bonds (distance) C4'-P energy: -44.595 bonds (distance) P-C4' energy: -41.849 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -35.702 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: -129.600 (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: -750.326777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.326777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.926777 (E_RNA) where: Base-Base interactions energy: -413.928 where: short stacking energy: -160.948 Base-Backbone interact. energy: -3.019 local terms energy: -201.979890 where: bonds (distance) C4'-P energy: -42.764 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -43.277 flat angles P-C4'-P energy: -33.841 tors. eta vs tors. theta energy: -43.756 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: 9, replica: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -754.860363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.860363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.460363 (E_RNA) where: Base-Base interactions energy: -405.568 where: short stacking energy: -157.879 Base-Backbone interact. energy: -3.483 local terms energy: -214.408414 where: bonds (distance) C4'-P energy: -45.580 bonds (distance) P-C4' energy: -41.682 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: -131.400 (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: 392 Temperature: 1.350000 Total energy: -738.418537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.418537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.818537 (E_RNA) where: Base-Base interactions energy: -403.103 where: short stacking energy: -156.341 Base-Backbone interact. energy: -3.157 local terms energy: -202.558209 where: bonds (distance) C4'-P energy: -39.725 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -43.645 flat angles P-C4'-P energy: -31.295 tors. eta vs tors. theta energy: -44.277 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: 1, replica: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -785.794405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.794405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.594405 (E_RNA) where: Base-Base interactions energy: -439.384 where: short stacking energy: -169.647 Base-Backbone interact. energy: -5.231 local terms energy: -207.979442 where: bonds (distance) C4'-P energy: -43.969 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -41.736 flat angles P-C4'-P energy: -30.836 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: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -778.179730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.179730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.179730 (E_RNA) where: Base-Base interactions energy: -433.315 where: short stacking energy: -168.584 Base-Backbone interact. energy: -3.253 local terms energy: -215.611192 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -43.184 flat angles C4'-P-C4' energy: -44.706 flat angles P-C4'-P energy: -32.641 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -776.221797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.221797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.821797 (E_RNA) where: Base-Base interactions energy: -427.945 where: short stacking energy: -165.258 Base-Backbone interact. energy: -3.837 local terms energy: -213.039330 where: bonds (distance) C4'-P energy: -44.371 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -35.408 tors. eta vs tors. theta energy: -44.924 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: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -769.988467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.988467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.988467 (E_RNA) where: Base-Base interactions energy: -430.309 where: short stacking energy: -161.657 Base-Backbone interact. energy: -2.980 local terms energy: -210.699077 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -41.999 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -44.693 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -760.422569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.422569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.822569 (E_RNA) where: Base-Base interactions energy: -418.737 where: short stacking energy: -157.826 Base-Backbone interact. energy: -3.056 local terms energy: -209.029652 where: bonds (distance) C4'-P energy: -46.473 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -44.709 flat angles P-C4'-P energy: -33.204 tors. eta vs tors. theta energy: -42.690 Dist. restrs. and SS energy: -129.600 (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: 393 Temperature: 1.150000 Total energy: -762.814464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.814464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.814464 (E_RNA) where: Base-Base interactions energy: -422.886 where: short stacking energy: -155.109 Base-Backbone interact. energy: -2.964 local terms energy: -210.964492 where: bonds (distance) C4'-P energy: -46.875 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -43.854 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -46.028 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -763.261775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.261775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.261775 (E_RNA) where: Base-Base interactions energy: -422.734 where: short stacking energy: -156.499 Base-Backbone interact. energy: -3.552 local terms energy: -210.975834 where: bonds (distance) C4'-P energy: -48.258 bonds (distance) P-C4' energy: -42.918 flat angles C4'-P-C4' energy: -43.816 flat angles P-C4'-P energy: -34.521 tors. eta vs tors. theta energy: -41.463 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -750.020719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.020719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.820719 (E_RNA) where: Base-Base interactions energy: -402.306 where: short stacking energy: -147.432 Base-Backbone interact. energy: -3.654 local terms energy: -210.860304 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -44.015 flat angles P-C4'-P energy: -33.486 tors. eta vs tors. theta energy: -44.876 Dist. restrs. and SS energy: -133.200 (S_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: -747.100441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.100441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.300441 (E_RNA) where: Base-Base interactions energy: -411.662 where: short stacking energy: -156.541 Base-Backbone interact. energy: -3.245 local terms energy: -204.393584 where: bonds (distance) C4'-P energy: -45.629 bonds (distance) P-C4' energy: -42.475 flat angles C4'-P-C4' energy: -39.918 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -43.434 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: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -736.013575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.013575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.013575 (E_RNA) where: Base-Base interactions energy: -408.586 where: short stacking energy: -147.528 Base-Backbone interact. energy: -3.102 local terms energy: -198.325044 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -43.937 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -32.775 tors. eta vs tors. theta energy: -40.629 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -784.722166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.722166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.722166 (E_RNA) where: Base-Base interactions energy: -437.689 where: short stacking energy: -162.696 Base-Backbone interact. energy: -3.113 local terms energy: -217.920282 where: bonds (distance) C4'-P energy: -46.808 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -45.175 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -49.205 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: 2, replica: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -774.704496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.704496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.104496 (E_RNA) where: Base-Base interactions energy: -426.447 where: short stacking energy: -157.392 Base-Backbone interact. energy: -2.542 local terms energy: -216.114779 where: bonds (distance) C4'-P energy: -47.496 bonds (distance) P-C4' energy: -45.656 flat angles C4'-P-C4' energy: -43.440 flat angles P-C4'-P energy: -34.914 tors. eta vs tors. theta energy: -44.608 Dist. restrs. and SS energy: -129.600 (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: 394 Temperature: 1.000000 Total energy: -779.311058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.311058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.111058 (E_RNA) where: Base-Base interactions energy: -426.525 where: short stacking energy: -167.402 Base-Backbone interact. energy: -3.326 local terms energy: -216.260226 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -44.624 flat angles P-C4'-P energy: -32.082 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: -133.200 (S_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: -776.096748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.096748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.496748 (E_RNA) where: Base-Base interactions energy: -426.892 where: short stacking energy: -164.790 Base-Backbone interact. energy: -3.121 local terms energy: -216.483363 where: bonds (distance) C4'-P energy: -48.692 bonds (distance) P-C4' energy: -44.035 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -32.431 tors. eta vs tors. theta energy: -47.340 Dist. restrs. and SS energy: -129.600 (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: 394 Temperature: 1.100000 Total energy: -766.278681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.278681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.878681 (E_RNA) where: Base-Base interactions energy: -419.344 where: short stacking energy: -162.398 Base-Backbone interact. energy: -2.917 local terms energy: -212.617515 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -43.073 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -32.955 tors. eta vs tors. theta energy: -46.633 Dist. restrs. and SS energy: -131.400 (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: 394 Temperature: 1.150000 Total energy: -760.034796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.034796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.634796 (E_RNA) where: Base-Base interactions energy: -417.852 where: short stacking energy: -163.248 Base-Backbone interact. energy: -3.975 local terms energy: -206.807776 where: bonds (distance) C4'-P energy: -45.741 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -38.638 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -48.205 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: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -756.432078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.432078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.632078 (E_RNA) where: Base-Base interactions energy: -412.741 where: short stacking energy: -161.286 Base-Backbone interact. energy: -3.138 local terms energy: -212.753416 where: bonds (distance) C4'-P energy: -47.881 bonds (distance) P-C4' energy: -43.629 flat angles C4'-P-C4' energy: -42.982 flat angles P-C4'-P energy: -33.200 tors. eta vs tors. theta energy: -45.062 Dist. restrs. and SS energy: -127.800 (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: 394 Temperature: 1.250000 Total energy: -756.806888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.806888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.406888 (E_RNA) where: Base-Base interactions energy: -419.976 where: short stacking energy: -163.081 Base-Backbone interact. energy: -3.187 local terms energy: -211.244167 where: bonds (distance) C4'-P energy: -45.754 bonds (distance) P-C4' energy: -43.228 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -31.485 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -754.809887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.809887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.809887 (E_RNA) where: Base-Base interactions energy: -412.649 where: short stacking energy: -159.857 Base-Backbone interact. energy: -2.992 local terms energy: -213.168905 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -45.495 flat angles P-C4'-P energy: -34.568 tors. eta vs tors. theta energy: -46.992 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -746.534530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.534530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.734530 (E_RNA) where: Base-Base interactions energy: -418.094 where: short stacking energy: -151.001 Base-Backbone interact. energy: -3.261 local terms energy: -197.380264 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -42.562 flat angles C4'-P-C4' energy: -39.748 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -41.773 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: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -787.650543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.650543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.450543 (E_RNA) where: Base-Base interactions energy: -440.534 where: short stacking energy: -168.685 Base-Backbone interact. energy: -3.377 local terms energy: -210.540021 where: bonds (distance) C4'-P energy: -48.266 bonds (distance) P-C4' energy: -43.447 flat angles C4'-P-C4' energy: -39.784 flat angles P-C4'-P energy: -31.197 tors. eta vs tors. theta energy: -47.847 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: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -780.189923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.189923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.789923 (E_RNA) where: Base-Base interactions energy: -429.490 where: short stacking energy: -162.781 Base-Backbone interact. energy: -3.033 local terms energy: -216.266854 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -42.675 flat angles P-C4'-P energy: -34.738 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: -131.400 (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: 395 Temperature: 1.000000 Total energy: -777.461680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.461680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.861680 (E_RNA) where: Base-Base interactions energy: -432.262 where: short stacking energy: -168.958 Base-Backbone interact. energy: -3.119 local terms energy: -212.481011 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -42.750 flat angles C4'-P-C4' energy: -41.709 flat angles P-C4'-P energy: -33.566 tors. eta vs tors. theta energy: -48.550 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: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -772.942109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.942109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.342109 (E_RNA) where: Base-Base interactions energy: -435.747 where: short stacking energy: -165.504 Base-Backbone interact. energy: -2.665 local terms energy: -204.929799 where: bonds (distance) C4'-P energy: -44.030 bonds (distance) P-C4' energy: -37.698 flat angles C4'-P-C4' energy: -42.762 flat angles P-C4'-P energy: -33.798 tors. eta vs tors. theta energy: -46.642 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: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -770.180540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.180540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.380540 (E_RNA) where: Base-Base interactions energy: -427.945 where: short stacking energy: -161.585 Base-Backbone interact. energy: -3.079 local terms energy: -211.356415 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -45.681 flat angles C4'-P-C4' energy: -41.417 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: -127.800 (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: 395 Temperature: 1.150000 Total energy: -771.074431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.074431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.274431 (E_RNA) where: Base-Base interactions energy: -431.340 where: short stacking energy: -165.094 Base-Backbone interact. energy: -3.120 local terms energy: -208.814237 where: bonds (distance) C4'-P energy: -41.096 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -44.379 flat angles P-C4'-P energy: -34.342 tors. eta vs tors. theta energy: -43.566 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: 7, replica: 7 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -753.291246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.291246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.691246 (E_RNA) where: Base-Base interactions energy: -407.472 where: short stacking energy: -153.450 Base-Backbone interact. energy: -3.004 local terms energy: -213.214749 where: bonds (distance) C4'-P energy: -46.328 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -42.194 flat angles P-C4'-P energy: -35.497 tors. eta vs tors. theta energy: -46.331 Dist. restrs. and SS energy: -129.600 (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: 395 Temperature: 1.250000 Total energy: -757.071451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.071451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.471451 (E_RNA) where: Base-Base interactions energy: -414.080 where: short stacking energy: -164.033 Base-Backbone interact. energy: -4.819 local terms energy: -208.572535 where: bonds (distance) C4'-P energy: -44.746 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -41.028 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: -129.600 (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: 395 Temperature: 1.300000 Total energy: -750.494177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.494177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.094177 (E_RNA) where: Base-Base interactions energy: -401.797 where: short stacking energy: -150.590 Base-Backbone interact. energy: -1.848 local terms energy: -215.448303 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -43.776 flat angles P-C4'-P energy: -37.328 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: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -761.811449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.811449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.411449 (E_RNA) where: Base-Base interactions energy: -421.493 where: short stacking energy: -162.674 Base-Backbone interact. energy: -3.432 local terms energy: -205.485703 where: bonds (distance) C4'-P energy: -41.560 bonds (distance) P-C4' energy: -42.161 flat angles C4'-P-C4' energy: -42.067 flat angles P-C4'-P energy: -34.398 tors. eta vs tors. theta energy: -45.300 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: 1, replica: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -781.462835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.462835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.062835 (E_RNA) where: Base-Base interactions energy: -425.771 where: short stacking energy: -171.447 Base-Backbone interact. energy: -2.914 local terms energy: -221.377832 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -45.427 flat angles C4'-P-C4' energy: -46.374 flat angles P-C4'-P energy: -35.408 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: -131.400 (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: 396 Temperature: 0.950000 Total energy: -778.674169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.674169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.474169 (E_RNA) where: Base-Base interactions energy: -430.358 where: short stacking energy: -169.926 Base-Backbone interact. energy: -3.422 local terms energy: -211.694522 where: bonds (distance) C4'-P energy: -45.000 bonds (distance) P-C4' energy: -40.674 flat angles C4'-P-C4' energy: -44.081 flat angles P-C4'-P energy: -34.389 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: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -779.632424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.632424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.232424 (E_RNA) where: Base-Base interactions energy: -432.603 where: short stacking energy: -168.888 Base-Backbone interact. energy: -3.228 local terms energy: -212.401072 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -43.696 flat angles P-C4'-P energy: -33.200 tors. eta vs tors. theta energy: -47.810 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: 4, replica: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -768.777096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.777096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.177096 (E_RNA) where: Base-Base interactions energy: -422.080 where: short stacking energy: -166.658 Base-Backbone interact. energy: -3.003 local terms energy: -214.093955 where: bonds (distance) C4'-P energy: -47.409 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -42.666 flat angles P-C4'-P energy: -32.837 tors. eta vs tors. theta energy: -46.471 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: 5, replica: 5 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -765.309522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.309522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.909522 (E_RNA) where: Base-Base interactions energy: -420.548 where: short stacking energy: -163.210 Base-Backbone interact. energy: -2.956 local terms energy: -210.405750 where: bonds (distance) C4'-P energy: -45.840 bonds (distance) P-C4' energy: -42.234 flat angles C4'-P-C4' energy: -42.170 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -46.661 Dist. restrs. and SS energy: -131.400 (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: -769.613728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.613728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.013728 (E_RNA) where: Base-Base interactions energy: -425.281 where: short stacking energy: -169.372 Base-Backbone interact. energy: -2.969 local terms energy: -211.764127 where: bonds (distance) C4'-P energy: -45.841 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -32.235 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: -129.600 (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: 396 Temperature: 1.200000 Total energy: -753.319003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.319003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.119003 (E_RNA) where: Base-Base interactions energy: -417.378 where: short stacking energy: -162.429 Base-Backbone interact. energy: -3.213 local terms energy: -199.527338 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -41.642 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -46.161 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -746.511045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.511045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.711045 (E_RNA) where: Base-Base interactions energy: -409.215 where: short stacking energy: -159.420 Base-Backbone interact. energy: -3.248 local terms energy: -206.248693 where: bonds (distance) C4'-P energy: -46.498 bonds (distance) P-C4' energy: -40.797 flat angles C4'-P-C4' energy: -41.478 flat angles P-C4'-P energy: -33.132 tors. eta vs tors. theta energy: -44.343 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: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -748.877244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.877244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.277244 (E_RNA) where: Base-Base interactions energy: -407.617 where: short stacking energy: -158.815 Base-Backbone interact. energy: -2.978 local terms energy: -208.682021 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -44.207 flat angles C4'-P-C4' energy: -45.129 flat angles P-C4'-P energy: -30.917 tors. eta vs tors. theta energy: -45.650 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: 10, replica: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -740.050972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.050972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.650972 (E_RNA) where: Base-Base interactions energy: -396.076 where: short stacking energy: -152.685 Base-Backbone interact. energy: -3.074 local terms energy: -209.500464 where: bonds (distance) C4'-P energy: -46.714 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -42.188 flat angles P-C4'-P energy: -34.328 tors. eta vs tors. theta energy: -42.697 Dist. restrs. and SS energy: -131.400 (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: 397 Temperature: 0.900000 Total energy: -776.645138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.645138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.845138 (E_RNA) where: Base-Base interactions energy: -422.777 where: short stacking energy: -166.903 Base-Backbone interact. energy: -3.260 local terms energy: -222.808370 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -45.452 flat angles C4'-P-C4' energy: -46.037 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -50.176 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: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -781.510287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.510287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.310287 (E_RNA) where: Base-Base interactions energy: -431.336 where: short stacking energy: -160.663 Base-Backbone interact. energy: -1.729 local terms energy: -215.245056 where: bonds (distance) C4'-P energy: -47.325 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -40.634 flat angles P-C4'-P energy: -35.212 tors. eta vs tors. theta energy: -47.098 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: 3, replica: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -773.994177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.994177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.594177 (E_RNA) where: Base-Base interactions energy: -426.520 where: short stacking energy: -164.696 Base-Backbone interact. energy: -3.329 local terms energy: -212.745945 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -41.738 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: -131.400 (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: 397 Temperature: 1.050000 Total energy: -768.289575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.289575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.689575 (E_RNA) where: Base-Base interactions energy: -422.512 where: short stacking energy: -164.219 Base-Backbone interact. energy: -3.047 local terms energy: -213.130342 where: bonds (distance) C4'-P energy: -48.010 bonds (distance) P-C4' energy: -43.435 flat angles C4'-P-C4' energy: -42.437 flat angles P-C4'-P energy: -33.489 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: 5, replica: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -776.067690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.067690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.867690 (E_RNA) where: Base-Base interactions energy: -428.789 where: short stacking energy: -165.325 Base-Backbone interact. energy: -2.988 local terms energy: -211.090978 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -43.060 flat angles C4'-P-C4' energy: -45.516 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -50.509 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: 6, replica: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -768.510975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.510975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.110975 (E_RNA) where: Base-Base interactions energy: -428.538 where: short stacking energy: -169.607 Base-Backbone interact. energy: -3.008 local terms energy: -205.564750 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -41.974 flat angles P-C4'-P energy: -33.618 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: -131.400 (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: 397 Temperature: 1.200000 Total energy: -769.819185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.819185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.419185 (E_RNA) where: Base-Base interactions energy: -428.790 where: short stacking energy: -169.864 Base-Backbone interact. energy: -0.981 local terms energy: -208.648586 where: bonds (distance) C4'-P energy: -44.185 bonds (distance) P-C4' energy: -41.409 flat angles C4'-P-C4' energy: -45.196 flat angles P-C4'-P energy: -30.865 tors. eta vs tors. theta energy: -46.993 Dist. restrs. and SS energy: -131.400 (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: 397 Temperature: 1.250000 Total energy: -754.707930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.707930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.907930 (E_RNA) where: Base-Base interactions energy: -416.975 where: short stacking energy: -168.940 Base-Backbone interact. energy: -2.889 local terms energy: -207.043956 where: bonds (distance) C4'-P energy: -42.321 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -46.184 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: -47.665 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: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -757.878816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.878816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.278816 (E_RNA) where: Base-Base interactions energy: -409.004 where: short stacking energy: -154.391 Base-Backbone interact. energy: -2.492 local terms energy: -216.782261 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -44.225 flat angles C4'-P-C4' energy: -46.238 flat angles P-C4'-P energy: -34.926 tors. eta vs tors. theta energy: -44.832 Dist. restrs. and SS energy: -129.600 (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: 397 Temperature: 1.350000 Total energy: -756.927442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.927442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.927442 (E_RNA) where: Base-Base interactions energy: -413.499 where: short stacking energy: -169.010 Base-Backbone interact. energy: -3.033 local terms energy: -214.395011 where: bonds (distance) C4'-P energy: -47.566 bonds (distance) P-C4' energy: -41.857 flat angles C4'-P-C4' energy: -42.757 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -787.880153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.880153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.680153 (E_RNA) where: Base-Base interactions energy: -434.893 where: short stacking energy: -167.427 Base-Backbone interact. energy: -2.925 local terms energy: -216.862595 where: bonds (distance) C4'-P energy: -45.505 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -45.660 flat angles P-C4'-P energy: -34.127 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: 2, replica: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -778.065300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.065300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.665300 (E_RNA) where: Base-Base interactions energy: -425.808 where: short stacking energy: -165.067 Base-Backbone interact. energy: -3.238 local terms energy: -217.620148 where: bonds (distance) C4'-P energy: -46.048 bonds (distance) P-C4' energy: -45.166 flat angles C4'-P-C4' energy: -44.987 flat angles P-C4'-P energy: -35.722 tors. eta vs tors. theta energy: -45.696 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: 3, replica: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -778.970496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.970496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.370496 (E_RNA) where: Base-Base interactions energy: -439.615 where: short stacking energy: -167.742 Base-Backbone interact. energy: -2.893 local terms energy: -206.862810 where: bonds (distance) C4'-P energy: -47.948 bonds (distance) P-C4' energy: -41.745 flat angles C4'-P-C4' energy: -39.854 flat angles P-C4'-P energy: -31.773 tors. eta vs tors. theta energy: -45.542 Dist. restrs. and SS energy: -129.600 (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: 398 Temperature: 1.050000 Total energy: -775.067053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.067053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.667053 (E_RNA) where: Base-Base interactions energy: -425.005 where: short stacking energy: -163.339 Base-Backbone interact. energy: -3.070 local terms energy: -215.592094 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -42.333 flat angles C4'-P-C4' energy: -45.809 flat angles P-C4'-P energy: -31.889 tors. eta vs tors. theta energy: -48.272 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: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -767.545749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.545749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.145749 (E_RNA) where: Base-Base interactions energy: -427.567 where: short stacking energy: -166.517 Base-Backbone interact. energy: -2.973 local terms energy: -205.605135 where: bonds (distance) C4'-P energy: -42.797 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -43.129 flat angles P-C4'-P energy: -29.836 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: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -781.118117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.118117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.718117 (E_RNA) where: Base-Base interactions energy: -434.595 where: short stacking energy: -169.289 Base-Backbone interact. energy: -2.984 local terms energy: -212.139606 where: bonds (distance) C4'-P energy: -45.949 bonds (distance) P-C4' energy: -41.552 flat angles C4'-P-C4' energy: -42.302 flat angles P-C4'-P energy: -35.024 tors. eta vs tors. theta energy: -47.313 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: 7, replica: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -752.017476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.017476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.617476 (E_RNA) where: Base-Base interactions energy: -411.384 where: short stacking energy: -161.304 Base-Backbone interact. energy: -3.044 local terms energy: -206.189444 where: bonds (distance) C4'-P energy: -48.010 bonds (distance) P-C4' energy: -41.664 flat angles C4'-P-C4' energy: -38.734 flat angles P-C4'-P energy: -35.684 tors. eta vs tors. theta energy: -42.097 Dist. restrs. and SS energy: -131.400 (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: -763.693735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.693735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.693735 (E_RNA) where: Base-Base interactions energy: -423.957 where: short stacking energy: -163.640 Base-Backbone interact. energy: -3.278 local terms energy: -210.458756 where: bonds (distance) C4'-P energy: -45.274 bonds (distance) P-C4' energy: -39.787 flat angles C4'-P-C4' energy: -41.782 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -757.362003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.362003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.162003 (E_RNA) where: Base-Base interactions energy: -422.629 where: short stacking energy: -162.016 Base-Backbone interact. energy: -3.694 local terms energy: -197.838269 where: bonds (distance) C4'-P energy: -41.846 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -39.928 flat angles P-C4'-P energy: -28.653 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: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -757.495007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.495007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.095007 (E_RNA) where: Base-Base interactions energy: -417.196 where: short stacking energy: -158.208 Base-Backbone interact. energy: -3.051 local terms energy: -205.847750 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -40.068 flat angles P-C4'-P energy: -33.891 tors. eta vs tors. theta energy: -44.621 Dist. restrs. and SS energy: -131.400 (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: 399 Temperature: 0.900000 Total energy: -782.995960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.995960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.795960 (E_RNA) where: Base-Base interactions energy: -431.524 where: short stacking energy: -167.435 Base-Backbone interact. energy: -3.523 local terms energy: -214.748299 where: bonds (distance) C4'-P energy: -46.792 bonds (distance) P-C4' energy: -43.747 flat angles C4'-P-C4' energy: -44.492 flat angles P-C4'-P energy: -33.158 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: 2, replica: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -790.753488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.753488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.353488 (E_RNA) where: Base-Base interactions energy: -434.820 where: short stacking energy: -168.039 Base-Backbone interact. energy: -5.035 local terms energy: -219.498116 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -43.795 flat angles P-C4'-P energy: -33.150 tors. eta vs tors. theta energy: -51.941 Dist. restrs. and SS energy: -131.400 (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: 399 Temperature: 1.000000 Total energy: -776.616824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.616824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.016824 (E_RNA) where: Base-Base interactions energy: -425.175 where: short stacking energy: -165.406 Base-Backbone interact. energy: -3.131 local terms energy: -218.711338 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -45.444 flat angles C4'-P-C4' energy: -44.059 flat angles P-C4'-P energy: -34.207 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: -129.600 (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: 399 Temperature: 1.050000 Total energy: -778.019962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.019962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.419962 (E_RNA) where: Base-Base interactions energy: -435.851 where: short stacking energy: -166.979 Base-Backbone interact. energy: -3.116 local terms energy: -209.453150 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -43.235 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -45.353 Dist. restrs. and SS energy: -129.600 (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: 399 Temperature: 1.100000 Total energy: -762.784635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.784635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.384635 (E_RNA) where: Base-Base interactions energy: -420.624 where: short stacking energy: -168.661 Base-Backbone interact. energy: -2.989 local terms energy: -207.772196 where: bonds (distance) C4'-P energy: -39.821 bonds (distance) P-C4' energy: -44.299 flat angles C4'-P-C4' energy: -42.232 flat angles P-C4'-P energy: -35.677 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: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -760.167798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.167798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.767798 (E_RNA) where: Base-Base interactions energy: -420.671 where: short stacking energy: -162.534 Base-Backbone interact. energy: -3.184 local terms energy: -204.913068 where: bonds (distance) C4'-P energy: -38.376 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -43.574 flat angles P-C4'-P energy: -33.070 tors. eta vs tors. theta energy: -44.914 Dist. restrs. and SS energy: -131.400 (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: 399 Temperature: 1.200000 Total energy: -749.204156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.204156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.404156 (E_RNA) where: Base-Base interactions energy: -415.853 where: short stacking energy: -161.132 Base-Backbone interact. energy: -3.334 local terms energy: -202.217623 where: bonds (distance) C4'-P energy: -48.506 bonds (distance) P-C4' energy: -37.869 flat angles C4'-P-C4' energy: -38.434 flat angles P-C4'-P energy: -30.001 tors. eta vs tors. theta energy: -47.407 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: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -763.270614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.270614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.070614 (E_RNA) where: Base-Base interactions energy: -420.401 where: short stacking energy: -159.411 Base-Backbone interact. energy: -3.217 local terms energy: -206.452406 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -40.658 flat angles P-C4'-P energy: -35.390 tors. eta vs tors. theta energy: -44.953 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: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -734.199592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.199592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.399592 (E_RNA) where: Base-Base interactions energy: -400.762 where: short stacking energy: -153.821 Base-Backbone interact. energy: -2.927 local terms energy: -202.710971 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -41.623 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -46.372 Dist. restrs. and SS energy: -127.800 (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: 399 Temperature: 1.350000 Total energy: -763.055391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.055391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.655391 (E_RNA) where: Base-Base interactions energy: -420.068 where: short stacking energy: -162.605 Base-Backbone interact. energy: -2.942 local terms energy: -208.645618 where: bonds (distance) C4'-P energy: -46.742 bonds (distance) P-C4' energy: -39.161 flat angles C4'-P-C4' energy: -43.072 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -47.435 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: 1, replica: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -788.901469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.901469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.501469 (E_RNA) where: Base-Base interactions energy: -434.601 where: short stacking energy: -165.852 Base-Backbone interact. energy: -2.367 local terms energy: -220.533495 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -46.056 flat angles P-C4'-P energy: -34.968 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: -131.400 (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: 400 Temperature: 0.950000 Total energy: -785.527888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.527888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.127888 (E_RNA) where: Base-Base interactions energy: -435.979 where: short stacking energy: -166.578 Base-Backbone interact. energy: -2.939 local terms energy: -215.210173 where: bonds (distance) C4'-P energy: -45.405 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -44.931 flat angles P-C4'-P energy: -36.082 tors. eta vs tors. theta energy: -44.793 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: 3, replica: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -781.939500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.939500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.739500 (E_RNA) where: Base-Base interactions energy: -429.418 where: short stacking energy: -168.287 Base-Backbone interact. energy: -4.863 local terms energy: -214.458533 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -44.772 flat angles P-C4'-P energy: -31.176 tors. eta vs tors. theta energy: -48.511 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: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -760.831347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.831347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.231347 (E_RNA) where: Base-Base interactions energy: -417.244 where: short stacking energy: -158.854 Base-Backbone interact. energy: -3.366 local terms energy: -210.620861 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -42.854 flat angles C4'-P-C4' energy: -46.019 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: -129.600 (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: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -771.391998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.391998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.791998 (E_RNA) where: Base-Base interactions energy: -427.051 where: short stacking energy: -165.468 Base-Backbone interact. energy: -3.032 local terms energy: -211.708489 where: bonds (distance) C4'-P energy: -44.077 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -43.539 flat angles P-C4'-P energy: -34.636 tors. eta vs tors. theta energy: -45.985 Dist. restrs. and SS energy: -129.600 (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: 400 Temperature: 1.150000 Total energy: -761.261923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.261923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.461923 (E_RNA) where: Base-Base interactions energy: -417.662 where: short stacking energy: -156.898 Base-Backbone interact. energy: -3.877 local terms energy: -211.922609 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -42.290 flat angles P-C4'-P energy: -34.294 tors. eta vs tors. theta energy: -44.583 Dist. restrs. and SS energy: -127.800 (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: 400 Temperature: 1.200000 Total energy: -768.121964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.121964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.321964 (E_RNA) where: Base-Base interactions energy: -426.507 where: short stacking energy: -163.686 Base-Backbone interact. energy: -3.080 local terms energy: -210.734902 where: bonds (distance) C4'-P energy: -45.146 bonds (distance) P-C4' energy: -43.673 flat angles C4'-P-C4' energy: -40.787 flat angles P-C4'-P energy: -35.870 tors. eta vs tors. theta energy: -45.259 Dist. restrs. and SS energy: -127.800 (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: 400 Temperature: 1.250000 Total energy: -755.938807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.938807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.538807 (E_RNA) where: Base-Base interactions energy: -411.970 where: short stacking energy: -162.221 Base-Backbone interact. energy: -3.072 local terms energy: -209.496916 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -45.022 flat angles P-C4'-P energy: -33.521 tors. eta vs tors. theta energy: -43.654 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: 9, replica: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -758.957115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.957115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.557115 (E_RNA) where: Base-Base interactions energy: -422.100 where: short stacking energy: -162.038 Base-Backbone interact. energy: -3.270 local terms energy: -202.187500 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -31.937 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: -131.400 (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: 400 Temperature: 1.350000 Total energy: -735.261947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.261947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.061947 (E_RNA) where: Base-Base interactions energy: -395.789 where: short stacking energy: -153.159 Base-Backbone interact. energy: -4.670 local terms energy: -201.603194 where: bonds (distance) C4'-P energy: -43.663 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -37.140 flat angles P-C4'-P energy: -32.442 tors. eta vs tors. theta energy: -45.422 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: 1, replica: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -789.860374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.860374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.460374 (E_RNA) where: Base-Base interactions energy: -436.075 where: short stacking energy: -165.078 Base-Backbone interact. energy: -3.516 local terms energy: -218.870221 where: bonds (distance) C4'-P energy: -48.250 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -44.451 flat angles P-C4'-P energy: -33.694 tors. eta vs tors. theta energy: -48.800 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: 2, replica: 10 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -778.089598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.089598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.689598 (E_RNA) where: Base-Base interactions energy: -431.728 where: short stacking energy: -169.419 Base-Backbone interact. energy: -2.962 local terms energy: -211.999502 where: bonds (distance) C4'-P energy: -47.000 bonds (distance) P-C4' energy: -42.087 flat angles C4'-P-C4' energy: -41.741 flat angles P-C4'-P energy: -34.389 tors. eta vs tors. theta energy: -46.782 Dist. restrs. and SS energy: -131.400 (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: 401 Temperature: 1.000000 Total energy: -777.161324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.161324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.761324 (E_RNA) where: Base-Base interactions energy: -432.798 where: short stacking energy: -166.941 Base-Backbone interact. energy: -3.139 local terms energy: -209.824915 where: bonds (distance) C4'-P energy: -45.106 bonds (distance) P-C4' energy: -41.410 flat angles C4'-P-C4' energy: -41.141 flat angles P-C4'-P energy: -34.600 tors. eta vs tors. theta energy: -47.568 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: 4, replica: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -770.706644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.706644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.706644 (E_RNA) where: Base-Base interactions energy: -434.145 where: short stacking energy: -166.495 Base-Backbone interact. energy: -3.118 local terms energy: -207.444152 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -37.362 flat angles C4'-P-C4' energy: -45.608 flat angles P-C4'-P energy: -34.126 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -764.856373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.856373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.056373 (E_RNA) where: Base-Base interactions energy: -422.386 where: short stacking energy: -170.348 Base-Backbone interact. energy: -3.831 local terms energy: -210.839692 where: bonds (distance) C4'-P energy: -47.716 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -31.531 tors. eta vs tors. theta energy: -46.891 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: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -761.579716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.579716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.579716 (E_RNA) where: Base-Base interactions energy: -422.925 where: short stacking energy: -154.653 Base-Backbone interact. energy: -4.122 local terms energy: -208.531803 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -43.654 flat angles C4'-P-C4' energy: -39.179 flat angles P-C4'-P energy: -30.865 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -755.269416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.269416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.069416 (E_RNA) where: Base-Base interactions energy: -414.354 where: short stacking energy: -162.379 Base-Backbone interact. energy: -0.951 local terms energy: -206.764048 where: bonds (distance) C4'-P energy: -42.619 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -42.741 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -46.636 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: 8, replica: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -754.526737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.526737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.526737 (E_RNA) where: Base-Base interactions energy: -413.852 where: short stacking energy: -158.250 Base-Backbone interact. energy: -3.115 local terms energy: -211.560646 where: bonds (distance) C4'-P energy: -48.134 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -42.421 flat angles P-C4'-P energy: -35.866 tors. eta vs tors. theta energy: -42.970 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -748.390022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.390022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.390022 (E_RNA) where: Base-Base interactions energy: -418.561 where: short stacking energy: -164.508 Base-Backbone interact. energy: -3.018 local terms energy: -200.810389 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -41.127 flat angles P-C4'-P energy: -28.130 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: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -743.526247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.526247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.526247 (E_RNA) where: Base-Base interactions energy: -410.278 where: short stacking energy: -159.755 Base-Backbone interact. energy: -2.415 local terms energy: -204.833050 where: bonds (distance) C4'-P energy: -44.486 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -40.016 flat angles P-C4'-P energy: -33.654 tors. eta vs tors. theta energy: -44.112 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -787.591061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.591061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.991061 (E_RNA) where: Base-Base interactions energy: -437.768 where: short stacking energy: -170.471 Base-Backbone interact. energy: -3.212 local terms energy: -217.011383 where: bonds (distance) C4'-P energy: -47.832 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -42.334 flat angles P-C4'-P energy: -31.849 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: -129.600 (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: 402 Temperature: 0.950000 Total energy: -786.532685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.532685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.132685 (E_RNA) where: Base-Base interactions energy: -433.293 where: short stacking energy: -172.163 Base-Backbone interact. energy: -3.277 local terms energy: -218.562425 where: bonds (distance) C4'-P energy: -45.654 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -45.525 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -49.834 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: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -779.668487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.668487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.268487 (E_RNA) where: Base-Base interactions energy: -437.817 where: short stacking energy: -173.962 Base-Backbone interact. energy: -2.540 local terms energy: -207.912110 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -40.013 flat angles C4'-P-C4' energy: -42.227 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: -131.400 (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: 402 Temperature: 1.050000 Total energy: -758.997835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.997835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.597835 (E_RNA) where: Base-Base interactions energy: -412.971 where: short stacking energy: -163.336 Base-Backbone interact. energy: -3.480 local terms energy: -211.146667 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -41.344 flat angles P-C4'-P energy: -32.466 tors. eta vs tors. theta energy: -47.380 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: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -766.037675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.037675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.437675 (E_RNA) where: Base-Base interactions energy: -423.883 where: short stacking energy: -161.770 Base-Backbone interact. energy: -2.971 local terms energy: -209.584503 where: bonds (distance) C4'-P energy: -46.328 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -40.148 flat angles P-C4'-P energy: -32.308 tors. eta vs tors. theta energy: -46.386 Dist. restrs. and SS energy: -129.600 (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: 402 Temperature: 1.150000 Total energy: -760.761563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.761563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.561563 (E_RNA) where: Base-Base interactions energy: -411.909 where: short stacking energy: -162.258 Base-Backbone interact. energy: -2.999 local terms energy: -212.653835 where: bonds (distance) C4'-P energy: -44.073 bonds (distance) P-C4' energy: -40.421 flat angles C4'-P-C4' energy: -45.726 flat angles P-C4'-P energy: -33.697 tors. eta vs tors. theta energy: -48.737 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: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -758.911640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.911640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.911640 (E_RNA) where: Base-Base interactions energy: -415.195 where: short stacking energy: -163.536 Base-Backbone interact. energy: -3.364 local terms energy: -214.353530 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -40.983 flat angles P-C4'-P energy: -34.881 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -751.679721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.679721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.479721 (E_RNA) where: Base-Base interactions energy: -404.204 where: short stacking energy: -151.888 Base-Backbone interact. energy: -3.254 local terms energy: -211.021860 where: bonds (distance) C4'-P energy: -46.553 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -42.286 flat angles P-C4'-P energy: -33.768 tors. eta vs tors. theta energy: -43.180 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: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -751.382454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.382454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.982454 (E_RNA) where: Base-Base interactions energy: -405.649 where: short stacking energy: -159.506 Base-Backbone interact. energy: -3.047 local terms energy: -211.286333 where: bonds (distance) C4'-P energy: -45.091 bonds (distance) P-C4' energy: -43.081 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -34.881 tors. eta vs tors. theta energy: -45.410 Dist. restrs. and SS energy: -131.400 (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: 402 Temperature: 1.350000 Total energy: -742.974837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.974837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.174837 (E_RNA) where: Base-Base interactions energy: -421.995 where: short stacking energy: -159.640 Base-Backbone interact. energy: -3.180 local terms energy: -199.000300 where: bonds (distance) C4'-P energy: -46.793 bonds (distance) P-C4' energy: -33.442 flat angles C4'-P-C4' energy: -45.580 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -42.095 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -788.264899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.264899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.864899 (E_RNA) where: Base-Base interactions energy: -440.165 where: short stacking energy: -169.547 Base-Backbone interact. energy: -4.138 local terms energy: -212.562013 where: bonds (distance) C4'-P energy: -46.226 bonds (distance) P-C4' energy: -44.422 flat angles C4'-P-C4' energy: -40.270 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -48.613 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: 2, replica: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -786.031038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.031038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.631038 (E_RNA) where: Base-Base interactions energy: -437.051 where: short stacking energy: -175.919 Base-Backbone interact. energy: -3.866 local terms energy: -213.713792 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -35.516 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: -131.400 (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: 403 Temperature: 1.000000 Total energy: -785.297498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.297498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.897498 (E_RNA) where: Base-Base interactions energy: -437.238 where: short stacking energy: -172.172 Base-Backbone interact. energy: -2.998 local terms energy: -213.661990 where: bonds (distance) C4'-P energy: -43.464 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -41.440 flat angles P-C4'-P energy: -34.656 tors. eta vs tors. theta energy: -49.972 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: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -766.278150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.278150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.878150 (E_RNA) where: Base-Base interactions energy: -424.771 where: short stacking energy: -160.352 Base-Backbone interact. energy: -3.197 local terms energy: -206.909958 where: bonds (distance) C4'-P energy: -46.491 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -40.985 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -43.552 Dist. restrs. and SS energy: -131.400 (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: 403 Temperature: 1.100000 Total energy: -760.218541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.218541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.018541 (E_RNA) where: Base-Base interactions energy: -413.060 where: short stacking energy: -167.607 Base-Backbone interact. energy: -3.082 local terms energy: -210.876929 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -42.097 flat angles P-C4'-P energy: -35.085 tors. eta vs tors. theta energy: -47.692 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: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -760.229254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.229254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.429254 (E_RNA) where: Base-Base interactions energy: -419.393 where: short stacking energy: -163.535 Base-Backbone interact. energy: -3.174 local terms energy: -209.861510 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -40.847 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -47.020 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: 7, replica: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -755.147210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.147210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.147210 (E_RNA) where: Base-Base interactions energy: -416.245 where: short stacking energy: -154.146 Base-Backbone interact. energy: -3.738 local terms energy: -209.164105 where: bonds (distance) C4'-P energy: -46.196 bonds (distance) P-C4' energy: -41.030 flat angles C4'-P-C4' energy: -41.782 flat angles P-C4'-P energy: -33.135 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -759.276357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.276357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.276357 (E_RNA) where: Base-Base interactions energy: -421.200 where: short stacking energy: -163.866 Base-Backbone interact. energy: -2.977 local terms energy: -209.098629 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -37.681 flat angles C4'-P-C4' energy: -42.240 flat angles P-C4'-P energy: -35.175 tors. eta vs tors. theta energy: -47.202 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: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -750.587018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.587018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.587018 (E_RNA) where: Base-Base interactions energy: -412.851 where: short stacking energy: -152.386 Base-Backbone interact. energy: -3.234 local terms energy: -208.502369 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -41.741 flat angles C4'-P-C4' energy: -43.857 flat angles P-C4'-P energy: -32.557 tors. eta vs tors. theta energy: -42.756 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -754.679793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.679793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.079793 (E_RNA) where: Base-Base interactions energy: -415.668 where: short stacking energy: -159.557 Base-Backbone interact. energy: -2.125 local terms energy: -207.286432 where: bonds (distance) C4'-P energy: -45.434 bonds (distance) P-C4' energy: -41.801 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -31.833 tors. eta vs tors. theta energy: -47.067 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: 1, replica: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -786.874973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.874973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.474973 (E_RNA) where: Base-Base interactions energy: -437.349 where: short stacking energy: -169.174 Base-Backbone interact. energy: -2.967 local terms energy: -215.158915 where: bonds (distance) C4'-P energy: -47.058 bonds (distance) P-C4' energy: -41.931 flat angles C4'-P-C4' energy: -45.541 flat angles P-C4'-P energy: -32.763 tors. eta vs tors. theta energy: -47.865 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: 2, replica: 5 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -784.780150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.780150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.180150 (E_RNA) where: Base-Base interactions energy: -434.097 where: short stacking energy: -164.717 Base-Backbone interact. energy: -2.929 local terms energy: -218.154268 where: bonds (distance) C4'-P energy: -48.428 bonds (distance) P-C4' energy: -44.915 flat angles C4'-P-C4' energy: -44.781 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -46.921 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: 3, replica: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -784.043390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.043390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.443390 (E_RNA) where: Base-Base interactions energy: -438.603 where: short stacking energy: -167.157 Base-Backbone interact. energy: -3.019 local terms energy: -212.821560 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -42.611 flat angles C4'-P-C4' energy: -43.693 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: -48.335 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: 4, replica: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -755.400703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.400703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.000703 (E_RNA) where: Base-Base interactions energy: -412.735 where: short stacking energy: -167.602 Base-Backbone interact. energy: -3.678 local terms energy: -207.588450 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -41.010 flat angles P-C4'-P energy: -33.167 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: -131.400 (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: 404 Temperature: 1.100000 Total energy: -773.036753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.036753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.036753 (E_RNA) where: Base-Base interactions energy: -425.024 where: short stacking energy: -161.418 Base-Backbone interact. energy: -1.486 local terms energy: -220.527379 where: bonds (distance) C4'-P energy: -47.770 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -44.981 flat angles P-C4'-P energy: -33.598 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -761.635787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.635787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.035787 (E_RNA) where: Base-Base interactions energy: -419.855 where: short stacking energy: -147.154 Base-Backbone interact. energy: -3.011 local terms energy: -209.169980 where: bonds (distance) C4'-P energy: -43.906 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -41.208 flat angles P-C4'-P energy: -32.631 tors. eta vs tors. theta energy: -46.467 Dist. restrs. and SS energy: -129.600 (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: 404 Temperature: 1.200000 Total energy: -766.390165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.390165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.390165 (E_RNA) where: Base-Base interactions energy: -428.725 where: short stacking energy: -166.927 Base-Backbone interact. energy: -2.948 local terms energy: -208.716792 where: bonds (distance) C4'-P energy: -45.241 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -41.998 flat angles P-C4'-P energy: -31.629 tors. eta vs tors. theta energy: -45.549 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -772.960151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.960151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.360151 (E_RNA) where: Base-Base interactions energy: -430.017 where: short stacking energy: -162.960 Base-Backbone interact. energy: -3.067 local terms energy: -210.276676 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -44.464 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -46.516 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: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -744.585429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.585429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.985429 (E_RNA) where: Base-Base interactions energy: -410.634 where: short stacking energy: -150.419 Base-Backbone interact. energy: -3.169 local terms energy: -201.181700 where: bonds (distance) C4'-P energy: -40.885 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -39.589 flat angles P-C4'-P energy: -33.109 tors. eta vs tors. theta energy: -44.100 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: 10, replica: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -745.177973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.177973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.977973 (E_RNA) where: Base-Base interactions energy: -411.247 where: short stacking energy: -152.367 Base-Backbone interact. energy: -3.294 local terms energy: -197.437324 where: bonds (distance) C4'-P energy: -42.972 bonds (distance) P-C4' energy: -40.617 flat angles C4'-P-C4' energy: -41.507 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -39.949 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: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -781.689757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.689757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.489757 (E_RNA) where: Base-Base interactions energy: -434.321 where: short stacking energy: -173.990 Base-Backbone interact. energy: -3.448 local terms energy: -210.721502 where: bonds (distance) C4'-P energy: -45.835 bonds (distance) P-C4' energy: -41.502 flat angles C4'-P-C4' energy: -39.643 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -50.713 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: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -784.893882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.893882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.493882 (E_RNA) where: Base-Base interactions energy: -434.123 where: short stacking energy: -163.061 Base-Backbone interact. energy: -3.208 local terms energy: -216.163189 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -43.827 flat angles P-C4'-P energy: -34.880 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: -131.400 (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: 405 Temperature: 1.000000 Total energy: -773.347917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.347917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.947917 (E_RNA) where: Base-Base interactions energy: -428.878 where: short stacking energy: -163.470 Base-Backbone interact. energy: -3.629 local terms energy: -209.440536 where: bonds (distance) C4'-P energy: -45.889 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -43.696 flat angles P-C4'-P energy: -29.623 tors. eta vs tors. theta energy: -44.848 Dist. restrs. and SS energy: -131.400 (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: 405 Temperature: 1.050000 Total energy: -771.624427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.624427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.824427 (E_RNA) where: Base-Base interactions energy: -432.807 where: short stacking energy: -166.795 Base-Backbone interact. energy: -3.307 local terms energy: -207.710938 where: bonds (distance) C4'-P energy: -45.481 bonds (distance) P-C4' energy: -41.894 flat angles C4'-P-C4' energy: -44.226 flat angles P-C4'-P energy: -32.510 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: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -768.142010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.142010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.542010 (E_RNA) where: Base-Base interactions energy: -423.405 where: short stacking energy: -161.615 Base-Backbone interact. energy: -2.952 local terms energy: -212.185176 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -46.671 flat angles P-C4'-P energy: -32.494 tors. eta vs tors. theta energy: -44.730 Dist. restrs. and SS energy: -129.600 (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: 405 Temperature: 1.150000 Total energy: -766.487778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.487778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.887778 (E_RNA) where: Base-Base interactions energy: -428.103 where: short stacking energy: -163.609 Base-Backbone interact. energy: -3.051 local terms energy: -205.733838 where: bonds (distance) C4'-P energy: -44.413 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -40.128 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: -129.600 (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: 405 Temperature: 1.200000 Total energy: -782.293512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.293512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.893512 (E_RNA) where: Base-Base interactions energy: -440.560 where: short stacking energy: -165.644 Base-Backbone interact. energy: -2.980 local terms energy: -207.354122 where: bonds (distance) C4'-P energy: -39.121 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -41.595 flat angles P-C4'-P energy: -32.576 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: -131.400 (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: 405 Temperature: 1.250000 Total energy: -767.931861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.931861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.731861 (E_RNA) where: Base-Base interactions energy: -414.075 where: short stacking energy: -155.472 Base-Backbone interact. energy: -1.977 local terms energy: -218.679590 where: bonds (distance) C4'-P energy: -48.183 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -44.178 flat angles P-C4'-P energy: -34.105 tors. eta vs tors. theta energy: -46.282 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: 9, replica: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -766.137824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.137824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.737824 (E_RNA) where: Base-Base interactions energy: -414.704 where: short stacking energy: -159.353 Base-Backbone interact. energy: -3.152 local terms energy: -216.881320 where: bonds (distance) C4'-P energy: -47.377 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -43.750 flat angles P-C4'-P energy: -35.777 tors. eta vs tors. theta energy: -46.081 Dist. restrs. and SS energy: -131.400 (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: 405 Temperature: 1.350000 Total energy: -755.079850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.079850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.079850 (E_RNA) where: Base-Base interactions energy: -421.461 where: short stacking energy: -157.999 Base-Backbone interact. energy: -4.229 local terms energy: -203.389126 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -40.467 flat angles P-C4'-P energy: -35.254 tors. eta vs tors. theta energy: -43.745 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -786.694812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.694812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.494812 (E_RNA) where: Base-Base interactions energy: -436.692 where: short stacking energy: -171.306 Base-Backbone interact. energy: -3.014 local terms energy: -213.789019 where: bonds (distance) C4'-P energy: -42.069 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -46.557 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -48.615 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: 2, replica: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -788.664400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.664400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.264400 (E_RNA) where: Base-Base interactions energy: -439.198 where: short stacking energy: -168.230 Base-Backbone interact. energy: -3.414 local terms energy: -214.652093 where: bonds (distance) C4'-P energy: -48.196 bonds (distance) P-C4' energy: -41.617 flat angles C4'-P-C4' energy: -43.720 flat angles P-C4'-P energy: -34.395 tors. eta vs tors. theta energy: -46.723 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: 3, replica: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -780.611524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.611524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.611524 (E_RNA) where: Base-Base interactions energy: -436.605 where: short stacking energy: -165.929 Base-Backbone interact. energy: -2.753 local terms energy: -215.253544 where: bonds (distance) C4'-P energy: -46.943 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -42.574 flat angles P-C4'-P energy: -36.237 tors. eta vs tors. theta energy: -44.768 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -771.928004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.928004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.528004 (E_RNA) where: Base-Base interactions energy: -429.192 where: short stacking energy: -165.130 Base-Backbone interact. energy: -2.932 local terms energy: -208.403922 where: bonds (distance) C4'-P energy: -45.513 bonds (distance) P-C4' energy: -41.518 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -46.614 Dist. restrs. and SS energy: -131.400 (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: 406 Temperature: 1.100000 Total energy: -763.921858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.921858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.921858 (E_RNA) where: Base-Base interactions energy: -421.112 where: short stacking energy: -162.329 Base-Backbone interact. energy: -3.084 local terms energy: -213.725617 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -43.934 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -761.118170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.118170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.518170 (E_RNA) where: Base-Base interactions energy: -422.282 where: short stacking energy: -171.981 Base-Backbone interact. energy: -3.399 local terms energy: -205.837124 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: -129.600 (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: 406 Temperature: 1.200000 Total energy: -771.895119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.895119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.495119 (E_RNA) where: Base-Base interactions energy: -426.425 where: short stacking energy: -164.374 Base-Backbone interact. energy: -3.503 local terms energy: -210.566715 where: bonds (distance) C4'-P energy: -44.502 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -43.932 flat angles P-C4'-P energy: -35.061 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: -131.400 (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: 406 Temperature: 1.250000 Total energy: -767.548029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.548029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.948029 (E_RNA) where: Base-Base interactions energy: -417.586 where: short stacking energy: -162.961 Base-Backbone interact. energy: -3.280 local terms energy: -217.081873 where: bonds (distance) C4'-P energy: -47.628 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -43.370 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -50.544 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: 9, replica: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -760.518043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.518043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.318043 (E_RNA) where: Base-Base interactions energy: -417.594 where: short stacking energy: -155.560 Base-Backbone interact. energy: -2.791 local terms energy: -206.932650 where: bonds (distance) C4'-P energy: -45.153 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -43.536 flat angles P-C4'-P energy: -29.129 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: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -747.430081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.430081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.030081 (E_RNA) where: Base-Base interactions energy: -406.007 where: short stacking energy: -155.447 Base-Backbone interact. energy: -3.255 local terms energy: -206.768470 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -44.099 flat angles P-C4'-P energy: -32.493 tors. eta vs tors. theta energy: -43.443 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: 1, replica: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -780.690382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.690382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.090382 (E_RNA) where: Base-Base interactions energy: -435.620 where: short stacking energy: -168.712 Base-Backbone interact. energy: -2.993 local terms energy: -212.477840 where: bonds (distance) C4'-P energy: -48.108 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -38.975 flat angles P-C4'-P energy: -35.463 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: -129.600 (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: 407 Temperature: 0.950000 Total energy: -776.347073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.347073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.747073 (E_RNA) where: Base-Base interactions energy: -429.000 where: short stacking energy: -172.729 Base-Backbone interact. energy: -2.950 local terms energy: -214.797262 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -42.835 flat angles P-C4'-P energy: -34.185 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: -129.600 (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: 407 Temperature: 1.000000 Total energy: -780.331598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.331598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.931598 (E_RNA) where: Base-Base interactions energy: -440.206 where: short stacking energy: -171.862 Base-Backbone interact. energy: -3.234 local terms energy: -205.491124 where: bonds (distance) C4'-P energy: -43.526 bonds (distance) P-C4' energy: -40.425 flat angles C4'-P-C4' energy: -42.835 flat angles P-C4'-P energy: -33.693 tors. eta vs tors. theta energy: -45.011 Dist. restrs. and SS energy: -131.400 (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: 407 Temperature: 1.050000 Total energy: -777.655428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.655428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.055428 (E_RNA) where: Base-Base interactions energy: -434.864 where: short stacking energy: -166.416 Base-Backbone interact. energy: -2.968 local terms energy: -210.223277 where: bonds (distance) C4'-P energy: -47.674 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -42.236 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -44.818 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: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -773.598294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.598294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.798294 (E_RNA) where: Base-Base interactions energy: -431.676 where: short stacking energy: -165.466 Base-Backbone interact. energy: -3.098 local terms energy: -211.024861 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -43.204 flat angles C4'-P-C4' energy: -43.992 flat angles P-C4'-P energy: -33.688 tors. eta vs tors. theta energy: -47.679 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: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -775.676804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.676804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.476804 (E_RNA) where: Base-Base interactions energy: -429.972 where: short stacking energy: -165.364 Base-Backbone interact. energy: -3.009 local terms energy: -209.496137 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -44.057 flat angles C4'-P-C4' energy: -43.717 flat angles P-C4'-P energy: -29.392 tors. eta vs tors. theta energy: -46.399 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -765.376485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.376485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.976485 (E_RNA) where: Base-Base interactions energy: -422.340 where: short stacking energy: -164.029 Base-Backbone interact. energy: -3.012 local terms energy: -208.624368 where: bonds (distance) C4'-P energy: -45.587 bonds (distance) P-C4' energy: -41.170 flat angles C4'-P-C4' energy: -43.317 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: -131.400 (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: 407 Temperature: 1.250000 Total energy: -750.893105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.893105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.893105 (E_RNA) where: Base-Base interactions energy: -420.068 where: short stacking energy: -160.400 Base-Backbone interact. energy: -3.925 local terms energy: -200.900214 where: bonds (distance) C4'-P energy: -44.465 bonds (distance) P-C4' energy: -44.263 flat angles C4'-P-C4' energy: -42.882 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -761.853626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.853626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.053626 (E_RNA) where: Base-Base interactions energy: -414.499 where: short stacking energy: -160.202 Base-Backbone interact. energy: -2.626 local terms energy: -216.928124 where: bonds (distance) C4'-P energy: -46.933 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -42.501 flat angles P-C4'-P energy: -35.545 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: -127.800 (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: 407 Temperature: 1.350000 Total energy: -742.939159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.939159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.939159 (E_RNA) where: Base-Base interactions energy: -414.527 where: short stacking energy: -161.963 Base-Backbone interact. energy: -3.463 local terms energy: -198.948995 where: bonds (distance) C4'-P energy: -42.866 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -40.573 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -43.600 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -784.487887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.487887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.087887 (E_RNA) where: Base-Base interactions energy: -433.050 where: short stacking energy: -169.800 Base-Backbone interact. energy: -3.868 local terms energy: -216.170589 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -44.504 flat angles C4'-P-C4' energy: -42.704 flat angles P-C4'-P energy: -31.944 tors. eta vs tors. theta energy: -51.443 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: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -775.229102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.229102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.429102 (E_RNA) where: Base-Base interactions energy: -431.296 where: short stacking energy: -162.927 Base-Backbone interact. energy: -2.723 local terms energy: -213.409805 where: bonds (distance) C4'-P energy: -47.327 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -45.736 Dist. restrs. and SS energy: -127.800 (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: 408 Temperature: 1.000000 Total energy: -782.357058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.357058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.957058 (E_RNA) where: Base-Base interactions energy: -435.597 where: short stacking energy: -167.550 Base-Backbone interact. energy: -3.132 local terms energy: -212.228483 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -43.726 flat angles P-C4'-P energy: -34.869 tors. eta vs tors. theta energy: -47.028 Dist. restrs. and SS energy: -131.400 (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: 408 Temperature: 1.050000 Total energy: -773.836102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.836102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.436102 (E_RNA) where: Base-Base interactions energy: -431.745 where: short stacking energy: -165.790 Base-Backbone interact. energy: -3.017 local terms energy: -207.674143 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -41.685 flat angles C4'-P-C4' energy: -43.118 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: -131.400 (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: 408 Temperature: 1.100000 Total energy: -770.027934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.027934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.827934 (E_RNA) where: Base-Base interactions energy: -422.884 where: short stacking energy: -165.688 Base-Backbone interact. energy: -2.986 local terms energy: -210.958035 where: bonds (distance) C4'-P energy: -43.916 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -42.549 flat angles P-C4'-P energy: -32.606 tors. eta vs tors. theta energy: -48.321 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: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -763.766694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.766694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.366694 (E_RNA) where: Base-Base interactions energy: -418.759 where: short stacking energy: -158.926 Base-Backbone interact. energy: -2.928 local terms energy: -210.679678 where: bonds (distance) C4'-P energy: -42.902 bonds (distance) P-C4' energy: -41.840 flat angles C4'-P-C4' energy: -44.099 flat angles P-C4'-P energy: -33.596 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: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -772.094204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.094204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.694204 (E_RNA) where: Base-Base interactions energy: -432.959 where: short stacking energy: -161.399 Base-Backbone interact. energy: -3.196 local terms energy: -204.538232 where: bonds (distance) C4'-P energy: -46.307 bonds (distance) P-C4' energy: -42.949 flat angles C4'-P-C4' energy: -41.196 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -43.709 Dist. restrs. and SS energy: -131.400 (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: 408 Temperature: 1.250000 Total energy: -753.179648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.179648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.379648 (E_RNA) where: Base-Base interactions energy: -413.625 where: short stacking energy: -156.291 Base-Backbone interact. energy: -3.249 local terms energy: -208.506487 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -42.690 flat angles P-C4'-P energy: -32.388 tors. eta vs tors. theta energy: -43.190 Dist. restrs. and SS energy: -127.800 (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: 408 Temperature: 1.300000 Total energy: -752.756135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.756135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.956135 (E_RNA) where: Base-Base interactions energy: -406.549 where: short stacking energy: -158.959 Base-Backbone interact. energy: -2.948 local terms energy: -215.459337 where: bonds (distance) C4'-P energy: -46.814 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -47.069 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: 10, replica: 6 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -753.301470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.301470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.901470 (E_RNA) where: Base-Base interactions energy: -410.251 where: short stacking energy: -157.069 Base-Backbone interact. energy: -2.933 local terms energy: -208.717323 where: bonds (distance) C4'-P energy: -41.979 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -43.847 flat angles P-C4'-P energy: -35.808 tors. eta vs tors. theta energy: -47.997 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: 1, replica: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -776.395692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.395692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.195692 (E_RNA) where: Base-Base interactions energy: -427.082 where: short stacking energy: -160.214 Base-Backbone interact. energy: -2.411 local terms energy: -213.702825 where: bonds (distance) C4'-P energy: -45.427 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -45.130 flat angles P-C4'-P energy: -31.808 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: 2, replica: 10 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -787.400229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.400229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.000229 (E_RNA) where: Base-Base interactions energy: -440.009 where: short stacking energy: -178.054 Base-Backbone interact. energy: 1.340 local terms energy: -217.331887 where: bonds (distance) C4'-P energy: -45.292 bonds (distance) P-C4' energy: -42.646 flat angles C4'-P-C4' energy: -43.876 flat angles P-C4'-P energy: -37.043 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: -131.400 (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: 409 Temperature: 1.000000 Total energy: -776.599132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.599132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.199132 (E_RNA) where: Base-Base interactions energy: -430.614 where: short stacking energy: -168.243 Base-Backbone interact. energy: -3.212 local terms energy: -211.373166 where: bonds (distance) C4'-P energy: -47.112 bonds (distance) P-C4' energy: -43.603 flat angles C4'-P-C4' energy: -41.942 flat angles P-C4'-P energy: -34.159 tors. eta vs tors. theta energy: -44.557 Dist. restrs. and SS energy: -131.400 (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: 409 Temperature: 1.050000 Total energy: -768.132218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.132218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.932218 (E_RNA) where: Base-Base interactions energy: -423.678 where: short stacking energy: -161.281 Base-Backbone interact. energy: -2.679 local terms energy: -208.574600 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -42.370 flat angles P-C4'-P energy: -31.479 tors. eta vs tors. theta energy: -43.760 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: 5, replica: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -786.852218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.852218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.652218 (E_RNA) where: Base-Base interactions energy: -434.633 where: short stacking energy: -172.763 Base-Backbone interact. energy: -3.528 local terms energy: -215.491918 where: bonds (distance) C4'-P energy: -48.597 bonds (distance) P-C4' energy: -40.207 flat angles C4'-P-C4' energy: -41.741 flat angles P-C4'-P energy: -34.530 tors. eta vs tors. theta energy: -50.416 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: 6, replica: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -766.310345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.310345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.910345 (E_RNA) where: Base-Base interactions energy: -430.904 where: short stacking energy: -165.456 Base-Backbone interact. energy: -3.019 local terms energy: -200.987196 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -40.596 flat angles C4'-P-C4' energy: -39.229 flat angles P-C4'-P energy: -31.748 tors. eta vs tors. theta energy: -47.085 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: 7, replica: 8 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -760.205313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.205313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.005313 (E_RNA) where: Base-Base interactions energy: -415.143 where: short stacking energy: -161.789 Base-Backbone interact. energy: -2.524 local terms energy: -209.338130 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -44.576 flat angles P-C4'-P energy: -30.980 tors. eta vs tors. theta energy: -45.275 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: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -757.940617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.940617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.340617 (E_RNA) where: Base-Base interactions energy: -416.074 where: short stacking energy: -162.440 Base-Backbone interact. energy: -2.936 local terms energy: -209.329900 where: bonds (distance) C4'-P energy: -43.076 bonds (distance) P-C4' energy: -43.989 flat angles C4'-P-C4' energy: -44.432 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -45.084 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: 9, replica: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -750.400348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.400348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.400348 (E_RNA) where: Base-Base interactions energy: -422.688 where: short stacking energy: -155.810 Base-Backbone interact. energy: -3.171 local terms energy: -198.541344 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -42.079 flat angles C4'-P-C4' energy: -41.607 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -42.455 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -748.547239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.547239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.147239 (E_RNA) where: Base-Base interactions energy: -411.111 where: short stacking energy: -156.959 Base-Backbone interact. energy: -3.022 local terms energy: -203.014091 where: bonds (distance) C4'-P energy: -43.019 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -41.664 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -45.007 Dist. restrs. and SS energy: -131.400 (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: 410 Temperature: 0.900000 Total energy: -780.053878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.053878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.853878 (E_RNA) where: Base-Base interactions energy: -430.162 where: short stacking energy: -171.380 Base-Backbone interact. energy: -2.254 local terms energy: -214.437788 where: bonds (distance) C4'-P energy: -42.458 bonds (distance) P-C4' energy: -42.815 flat angles C4'-P-C4' energy: -43.046 flat angles P-C4'-P energy: -36.949 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: 10 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -785.729648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.729648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.129648 (E_RNA) where: Base-Base interactions energy: -439.060 where: short stacking energy: -173.573 Base-Backbone interact. energy: -2.984 local terms energy: -214.085016 where: bonds (distance) C4'-P energy: -46.750 bonds (distance) P-C4' energy: -42.756 flat angles C4'-P-C4' energy: -42.826 flat angles P-C4'-P energy: -32.537 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: -129.600 (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: 410 Temperature: 1.000000 Total energy: -774.450245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.450245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.050245 (E_RNA) where: Base-Base interactions energy: -425.188 where: short stacking energy: -161.948 Base-Backbone interact. energy: -3.013 local terms energy: -214.849769 where: bonds (distance) C4'-P energy: -45.406 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -45.768 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -47.628 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: 4, replica: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -782.148548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.148548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.948548 (E_RNA) where: Base-Base interactions energy: -435.430 where: short stacking energy: -167.679 Base-Backbone interact. energy: -3.237 local terms energy: -210.281261 where: bonds (distance) C4'-P energy: -46.166 bonds (distance) P-C4' energy: -43.401 flat angles C4'-P-C4' energy: -40.181 flat angles P-C4'-P energy: -33.384 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: 5, replica: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -770.433799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.433799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.233799 (E_RNA) where: Base-Base interactions energy: -425.806 where: short stacking energy: -162.270 Base-Backbone interact. energy: -4.247 local terms energy: -207.180978 where: bonds (distance) C4'-P energy: -47.674 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -37.930 flat angles P-C4'-P energy: -33.341 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: 6, replica: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -764.099121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.099121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.699121 (E_RNA) where: Base-Base interactions energy: -422.717 where: short stacking energy: -159.585 Base-Backbone interact. energy: -3.042 local terms energy: -206.940744 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -40.578 flat angles P-C4'-P energy: -32.963 tors. eta vs tors. theta energy: -44.364 Dist. restrs. and SS energy: -131.400 (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: 410 Temperature: 1.200000 Total energy: -752.770730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.770730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.370730 (E_RNA) where: Base-Base interactions energy: -405.838 where: short stacking energy: -161.965 Base-Backbone interact. energy: -3.003 local terms energy: -212.529654 where: bonds (distance) C4'-P energy: -44.627 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -45.076 flat angles P-C4'-P energy: -33.565 tors. eta vs tors. theta energy: -45.739 Dist. restrs. and SS energy: -131.400 (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: 410 Temperature: 1.250000 Total energy: -755.724339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.724339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.124339 (E_RNA) where: Base-Base interactions energy: -414.745 where: short stacking energy: -165.861 Base-Backbone interact. energy: -2.924 local terms energy: -208.455303 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -44.919 flat angles P-C4'-P energy: -32.348 tors. eta vs tors. theta energy: -45.031 Dist. restrs. and SS energy: -129.600 (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: 410 Temperature: 1.300000 Total energy: -756.134927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.134927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.934927 (E_RNA) where: Base-Base interactions energy: -415.539 where: short stacking energy: -157.878 Base-Backbone interact. energy: -4.602 local terms energy: -202.793687 where: bonds (distance) C4'-P energy: -39.594 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -43.690 flat angles P-C4'-P energy: -30.619 tors. eta vs tors. theta energy: -46.068 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: 10, replica: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -753.491901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.491901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.891901 (E_RNA) where: Base-Base interactions energy: -413.619 where: short stacking energy: -162.757 Base-Backbone interact. energy: -2.809 local terms energy: -207.464487 where: bonds (distance) C4'-P energy: -42.752 bonds (distance) P-C4' energy: -41.661 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -30.568 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: -129.600 (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: 411 Temperature: 0.900000 Total energy: -779.646066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.646066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.046066 (E_RNA) where: Base-Base interactions energy: -426.930 where: short stacking energy: -165.458 Base-Backbone interact. energy: -2.292 local terms energy: -220.823835 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -45.455 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -32.615 tors. eta vs tors. theta energy: -49.533 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: 2, replica: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -780.402740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.402740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.202740 (E_RNA) where: Base-Base interactions energy: -424.696 where: short stacking energy: -160.660 Base-Backbone interact. energy: -3.078 local terms energy: -219.428937 where: bonds (distance) C4'-P energy: -49.454 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -46.150 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -46.567 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: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -775.424735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.424735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.224735 (E_RNA) where: Base-Base interactions energy: -425.205 where: short stacking energy: -165.972 Base-Backbone interact. energy: -3.147 local terms energy: -213.872405 where: bonds (distance) C4'-P energy: -45.144 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -44.073 flat angles P-C4'-P energy: -33.731 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: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -781.299968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.299968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.899968 (E_RNA) where: Base-Base interactions energy: -437.696 where: short stacking energy: -170.572 Base-Backbone interact. energy: -2.972 local terms energy: -209.232532 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -41.226 flat angles P-C4'-P energy: -31.994 tors. eta vs tors. theta energy: -48.656 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: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -783.786911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.786911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.386911 (E_RNA) where: Base-Base interactions energy: -436.858 where: short stacking energy: -167.397 Base-Backbone interact. energy: -3.313 local terms energy: -212.215985 where: bonds (distance) C4'-P energy: -47.525 bonds (distance) P-C4' energy: -42.296 flat angles C4'-P-C4' energy: -42.544 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: -131.400 (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: 411 Temperature: 1.150000 Total energy: -766.039971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.039971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.239971 (E_RNA) where: Base-Base interactions energy: -429.749 where: short stacking energy: -157.761 Base-Backbone interact. energy: -2.934 local terms energy: -205.557328 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -39.667 flat angles C4'-P-C4' energy: -43.911 flat angles P-C4'-P energy: -31.474 tors. eta vs tors. theta energy: -44.425 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: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -744.024805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.024805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.624805 (E_RNA) where: Base-Base interactions energy: -406.224 where: short stacking energy: -156.134 Base-Backbone interact. energy: -3.148 local terms energy: -203.253194 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -37.779 flat angles C4'-P-C4' energy: -43.316 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -44.167 Dist. restrs. and SS energy: -131.400 (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: 411 Temperature: 1.250000 Total energy: -757.487230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.487230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.887230 (E_RNA) where: Base-Base interactions energy: -415.954 where: short stacking energy: -157.932 Base-Backbone interact. energy: -2.954 local terms energy: -208.980059 where: bonds (distance) C4'-P energy: -43.518 bonds (distance) P-C4' energy: -41.428 flat angles C4'-P-C4' energy: -43.605 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -46.570 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: 9, replica: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -758.424829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.424829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.024829 (E_RNA) where: Base-Base interactions energy: -422.561 where: short stacking energy: -163.388 Base-Backbone interact. energy: -2.925 local terms energy: -201.538274 where: bonds (distance) C4'-P energy: -40.177 bonds (distance) P-C4' energy: -42.630 flat angles C4'-P-C4' energy: -42.479 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -45.901 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: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -762.442624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.442624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.242624 (E_RNA) where: Base-Base interactions energy: -418.301 where: short stacking energy: -162.562 Base-Backbone interact. energy: -3.135 local terms energy: -207.807543 where: bonds (distance) C4'-P energy: -43.920 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -43.709 flat angles P-C4'-P energy: -31.750 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: 1, replica: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -784.592923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.592923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.392923 (E_RNA) where: Base-Base interactions energy: -432.907 where: short stacking energy: -166.239 Base-Backbone interact. energy: -2.963 local terms energy: -215.522621 where: bonds (distance) C4'-P energy: -46.094 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -44.819 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: -47.914 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: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -778.081488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.081488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.681488 (E_RNA) where: Base-Base interactions energy: -429.724 where: short stacking energy: -167.717 Base-Backbone interact. energy: -3.065 local terms energy: -213.892352 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: -131.400 (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: 412 Temperature: 1.000000 Total energy: -776.044471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.044471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.044471 (E_RNA) where: Base-Base interactions energy: -427.485 where: short stacking energy: -171.646 Base-Backbone interact. energy: -3.130 local terms energy: -219.429255 where: bonds (distance) C4'-P energy: -49.123 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -43.349 flat angles P-C4'-P energy: -32.944 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -781.510623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.510623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.110623 (E_RNA) where: Base-Base interactions energy: -437.422 where: short stacking energy: -172.055 Base-Backbone interact. energy: 1.349 local terms energy: -214.038538 where: bonds (distance) C4'-P energy: -42.295 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -44.704 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -49.094 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: 5, replica: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -762.868621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.868621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.468621 (E_RNA) where: Base-Base interactions energy: -427.248 where: short stacking energy: -156.517 Base-Backbone interact. energy: -3.461 local terms energy: -200.759173 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -40.409 flat angles C4'-P-C4' energy: -42.582 flat angles P-C4'-P energy: -29.608 tors. eta vs tors. theta energy: -44.539 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: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -762.097787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.097787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.297787 (E_RNA) where: Base-Base interactions energy: -416.218 where: short stacking energy: -161.588 Base-Backbone interact. energy: -2.820 local terms energy: -215.259125 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -44.249 flat angles P-C4'-P energy: -35.269 tors. eta vs tors. theta energy: -46.896 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: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -768.488425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.488425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.088425 (E_RNA) where: Base-Base interactions energy: -427.119 where: short stacking energy: -160.692 Base-Backbone interact. energy: -2.613 local terms energy: -207.356839 where: bonds (distance) C4'-P energy: -43.882 bonds (distance) P-C4' energy: -40.450 flat angles C4'-P-C4' energy: -42.598 flat angles P-C4'-P energy: -34.320 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: -131.400 (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: 412 Temperature: 1.250000 Total energy: -750.815396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.815396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.615396 (E_RNA) where: Base-Base interactions energy: -409.243 where: short stacking energy: -160.606 Base-Backbone interact. energy: -2.346 local terms energy: -206.026803 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -41.685 flat angles C4'-P-C4' energy: -43.703 flat angles P-C4'-P energy: -30.259 tors. eta vs tors. theta energy: -44.704 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: 9, replica: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -750.486485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.486485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.686485 (E_RNA) where: Base-Base interactions energy: -410.661 where: short stacking energy: -152.144 Base-Backbone interact. energy: -3.042 local terms energy: -208.983890 where: bonds (distance) C4'-P energy: -45.452 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -42.284 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -44.914 Dist. restrs. and SS energy: -127.800 (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: 412 Temperature: 1.350000 Total energy: -755.987134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.987134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.187134 (E_RNA) where: Base-Base interactions energy: -419.321 where: short stacking energy: -150.654 Base-Backbone interact. energy: -3.352 local terms energy: -205.514648 where: bonds (distance) C4'-P energy: -44.181 bonds (distance) P-C4' energy: -44.933 flat angles C4'-P-C4' energy: -42.809 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -43.870 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: 1, replica: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -789.630681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.630681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.430681 (E_RNA) where: Base-Base interactions energy: -440.819 where: short stacking energy: -171.724 Base-Backbone interact. energy: -3.161 local terms energy: -212.450402 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -41.753 flat angles P-C4'-P energy: -36.163 tors. eta vs tors. theta energy: -45.265 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: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -783.461148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.461148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.261148 (E_RNA) where: Base-Base interactions energy: -434.117 where: short stacking energy: -166.896 Base-Backbone interact. energy: -3.140 local terms energy: -213.004691 where: bonds (distance) C4'-P energy: -45.949 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -44.792 flat angles P-C4'-P energy: -30.181 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: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -782.135135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.135135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.935135 (E_RNA) where: Base-Base interactions energy: -434.257 where: short stacking energy: -167.701 Base-Backbone interact. energy: -3.189 local terms energy: -211.489100 where: bonds (distance) C4'-P energy: -44.744 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -42.365 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -49.602 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: 4, replica: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -775.876169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.876169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.676169 (E_RNA) where: Base-Base interactions energy: -426.391 where: short stacking energy: -166.149 Base-Backbone interact. energy: -4.064 local terms energy: -212.220865 where: bonds (distance) C4'-P energy: -45.535 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -44.020 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -48.625 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: 5, replica: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -773.323407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.323407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.923407 (E_RNA) where: Base-Base interactions energy: -420.791 where: short stacking energy: -164.182 Base-Backbone interact. energy: -2.973 local terms energy: -218.159205 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -45.251 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -35.313 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: -131.400 (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: 413 Temperature: 1.150000 Total energy: -777.709799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.709799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.109799 (E_RNA) where: Base-Base interactions energy: -430.180 where: short stacking energy: -168.405 Base-Backbone interact. energy: -3.337 local terms energy: -214.593508 where: bonds (distance) C4'-P energy: -45.408 bonds (distance) P-C4' energy: -43.343 flat angles C4'-P-C4' energy: -43.279 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: -129.600 (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: 413 Temperature: 1.200000 Total energy: -766.200324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.200324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.800324 (E_RNA) where: Base-Base interactions energy: -428.053 where: short stacking energy: -163.721 Base-Backbone interact. energy: -2.948 local terms energy: -203.799209 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -39.164 flat angles P-C4'-P energy: -35.622 tors. eta vs tors. theta energy: -46.632 Dist. restrs. and SS energy: -131.400 (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: 413 Temperature: 1.250000 Total energy: -764.524742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.524742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.924742 (E_RNA) where: Base-Base interactions energy: -425.524 where: short stacking energy: -161.230 Base-Backbone interact. energy: -3.168 local terms energy: -206.232778 where: bonds (distance) C4'-P energy: -46.498 bonds (distance) P-C4' energy: -42.730 flat angles C4'-P-C4' energy: -39.110 flat angles P-C4'-P energy: -35.373 tors. eta vs tors. theta energy: -42.523 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: 413 Temperature: 1.300000 Total energy: -745.266236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.266236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.066236 (E_RNA) where: Base-Base interactions energy: -406.026 where: short stacking energy: -154.536 Base-Backbone interact. energy: -3.160 local terms energy: -202.879921 where: bonds (distance) C4'-P energy: -46.751 bonds (distance) P-C4' energy: -36.618 flat angles C4'-P-C4' energy: -42.864 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -42.598 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: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -751.560031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.560031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.560031 (E_RNA) where: Base-Base interactions energy: -413.364 where: short stacking energy: -155.605 Base-Backbone interact. energy: -3.101 local terms energy: -209.095273 where: bonds (distance) C4'-P energy: -44.548 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -44.985 flat angles P-C4'-P energy: -31.403 tors. eta vs tors. theta energy: -43.415 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -782.826853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.826853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.426853 (E_RNA) where: Base-Base interactions energy: -434.985 where: short stacking energy: -171.658 Base-Backbone interact. energy: -2.945 local terms energy: -213.496354 where: bonds (distance) C4'-P energy: -46.661 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -42.538 flat angles P-C4'-P energy: -33.575 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: -131.400 (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: 414 Temperature: 0.950000 Total energy: -778.713588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.713588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.513588 (E_RNA) where: Base-Base interactions energy: -433.059 where: short stacking energy: -169.319 Base-Backbone interact. energy: -3.051 local terms energy: -209.404304 where: bonds (distance) C4'-P energy: -42.508 bonds (distance) P-C4' energy: -42.278 flat angles C4'-P-C4' energy: -44.037 flat angles P-C4'-P energy: -34.272 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: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -774.809464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.809464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.409464 (E_RNA) where: Base-Base interactions energy: -432.575 where: short stacking energy: -162.992 Base-Backbone interact. energy: -3.373 local terms energy: -207.462089 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -42.042 flat angles C4'-P-C4' energy: -40.973 flat angles P-C4'-P energy: -32.828 tors. eta vs tors. theta energy: -47.166 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: 4, replica: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -783.303734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.303734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.903734 (E_RNA) where: Base-Base interactions energy: -434.783 where: short stacking energy: -165.919 Base-Backbone interact. energy: -3.088 local terms energy: -214.032314 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -45.206 flat angles P-C4'-P energy: -33.096 tors. eta vs tors. theta energy: -47.832 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: 5, replica: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -775.578135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.578135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.778135 (E_RNA) where: Base-Base interactions energy: -430.247 where: short stacking energy: -170.891 Base-Backbone interact. energy: -2.968 local terms energy: -214.563912 where: bonds (distance) C4'-P energy: -45.729 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -41.024 flat angles P-C4'-P energy: -35.604 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: -127.800 (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: 414 Temperature: 1.150000 Total energy: -773.569114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.569114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.169114 (E_RNA) where: Base-Base interactions energy: -426.337 where: short stacking energy: -163.506 Base-Backbone interact. energy: -3.102 local terms energy: -212.729675 where: bonds (distance) C4'-P energy: -46.536 bonds (distance) P-C4' energy: -43.667 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: -131.400 (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: 414 Temperature: 1.200000 Total energy: -771.353583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.353583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.953583 (E_RNA) where: Base-Base interactions energy: -431.555 where: short stacking energy: -170.439 Base-Backbone interact. energy: -3.124 local terms energy: -205.274213 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -41.661 flat angles C4'-P-C4' energy: -42.588 flat angles P-C4'-P energy: -33.158 tors. eta vs tors. theta energy: -45.852 Dist. restrs. and SS energy: -131.400 (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: 414 Temperature: 1.250000 Total energy: -757.694423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.694423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.094423 (E_RNA) where: Base-Base interactions energy: -419.550 where: short stacking energy: -163.610 Base-Backbone interact. energy: -3.288 local terms energy: -205.255646 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -38.707 flat angles C4'-P-C4' energy: -38.989 flat angles P-C4'-P energy: -34.400 tors. eta vs tors. theta energy: -48.395 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: 414 Temperature: 1.300000 Total energy: -740.524335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.524335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.324335 (E_RNA) where: Base-Base interactions energy: -409.808 where: short stacking energy: -160.901 Base-Backbone interact. energy: -3.046 local terms energy: -194.470174 where: bonds (distance) C4'-P energy: -45.865 bonds (distance) P-C4' energy: -43.204 flat angles C4'-P-C4' energy: -38.523 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -45.242 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: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -740.761026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.761026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.761026 (E_RNA) where: Base-Base interactions energy: -404.949 where: short stacking energy: -158.488 Base-Backbone interact. energy: -2.434 local terms energy: -207.377981 where: bonds (distance) C4'-P energy: -45.393 bonds (distance) P-C4' energy: -42.439 flat angles C4'-P-C4' energy: -44.377 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -44.194 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -789.263695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.263695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.863695 (E_RNA) where: Base-Base interactions energy: -440.719 where: short stacking energy: -169.337 Base-Backbone interact. energy: -2.932 local terms energy: -214.213406 where: bonds (distance) C4'-P energy: -45.956 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -41.938 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: -48.821 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: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -778.726681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.726681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.526681 (E_RNA) where: Base-Base interactions energy: -431.998 where: short stacking energy: -165.580 Base-Backbone interact. energy: -2.474 local terms energy: -211.054639 where: bonds (distance) C4'-P energy: -44.192 bonds (distance) P-C4' energy: -40.880 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -35.010 tors. eta vs tors. theta energy: -46.840 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -773.731544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.731544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.331544 (E_RNA) where: Base-Base interactions energy: -428.104 where: short stacking energy: -168.665 Base-Backbone interact. energy: -3.086 local terms energy: -211.141618 where: bonds (distance) C4'-P energy: -44.486 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -40.681 flat angles P-C4'-P energy: -35.554 tors. eta vs tors. theta energy: -47.481 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: 4, replica: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -776.289074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.289074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.089074 (E_RNA) where: Base-Base interactions energy: -429.263 where: short stacking energy: -164.043 Base-Backbone interact. energy: -3.942 local terms energy: -209.883704 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -39.303 flat angles P-C4'-P energy: -32.353 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: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -769.404112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.404112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.004112 (E_RNA) where: Base-Base interactions energy: -423.478 where: short stacking energy: -162.009 Base-Backbone interact. energy: -2.978 local terms energy: -211.548226 where: bonds (distance) C4'-P energy: -45.533 bonds (distance) P-C4' energy: -41.311 flat angles C4'-P-C4' energy: -44.325 flat angles P-C4'-P energy: -33.896 tors. eta vs tors. theta energy: -46.483 Dist. restrs. and SS energy: -131.400 (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: 415 Temperature: 1.150000 Total energy: -767.518589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.518589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.318589 (E_RNA) where: Base-Base interactions energy: -425.670 where: short stacking energy: -163.241 Base-Backbone interact. energy: -3.049 local terms energy: -205.599766 where: bonds (distance) C4'-P energy: -42.355 bonds (distance) P-C4' energy: -41.618 flat angles C4'-P-C4' energy: -41.632 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -46.399 Dist. restrs. and SS energy: -133.200 (S_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: 415 Temperature: 1.200000 Total energy: -765.578822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.578822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.178822 (E_RNA) where: Base-Base interactions energy: -424.834 where: short stacking energy: -165.536 Base-Backbone interact. energy: -3.053 local terms energy: -206.291699 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -40.555 flat angles C4'-P-C4' energy: -41.711 flat angles P-C4'-P energy: -32.009 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: 8, replica: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -756.164250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.164250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.364250 (E_RNA) where: Base-Base interactions energy: -421.355 where: short stacking energy: -154.764 Base-Backbone interact. energy: -3.045 local terms energy: -203.964282 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -43.422 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -29.480 tors. eta vs tors. theta energy: -43.148 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: 9, replica: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -761.517162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.517162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.317162 (E_RNA) where: Base-Base interactions energy: -422.203 where: short stacking energy: -156.156 Base-Backbone interact. energy: -3.053 local terms energy: -203.060570 where: bonds (distance) C4'-P energy: -43.853 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -40.282 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -43.321 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: 10, replica: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -753.276808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.276808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.876808 (E_RNA) where: Base-Base interactions energy: -421.200 where: short stacking energy: -170.969 Base-Backbone interact. energy: -1.710 local terms energy: -198.966809 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -44.504 flat angles C4'-P-C4' energy: -42.012 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -45.471 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: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -787.315473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.315473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.915473 (E_RNA) where: Base-Base interactions energy: -440.624 where: short stacking energy: -170.442 Base-Backbone interact. energy: -3.244 local terms energy: -212.047374 where: bonds (distance) C4'-P energy: -42.627 bonds (distance) P-C4' energy: -44.947 flat angles C4'-P-C4' energy: -39.889 flat angles P-C4'-P energy: -36.375 tors. eta vs tors. theta energy: -48.209 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: 2, replica: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -781.745406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.745406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.345406 (E_RNA) where: Base-Base interactions energy: -431.549 where: short stacking energy: -168.935 Base-Backbone interact. energy: -5.065 local terms energy: -213.730907 where: bonds (distance) C4'-P energy: -45.682 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -35.696 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: -131.400 (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: 416 Temperature: 1.000000 Total energy: -773.359940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.359940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.959940 (E_RNA) where: Base-Base interactions energy: -426.786 where: short stacking energy: -163.750 Base-Backbone interact. energy: -3.056 local terms energy: -212.118451 where: bonds (distance) C4'-P energy: -47.417 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -40.692 flat angles P-C4'-P energy: -33.779 tors. eta vs tors. theta energy: -45.226 Dist. restrs. and SS energy: -131.400 (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: 416 Temperature: 1.050000 Total energy: -767.419323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.419323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.619323 (E_RNA) where: Base-Base interactions energy: -427.023 where: short stacking energy: -165.481 Base-Backbone interact. energy: -3.080 local terms energy: -209.515807 where: bonds (distance) C4'-P energy: -42.379 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -42.143 flat angles P-C4'-P energy: -34.758 tors. eta vs tors. theta energy: -45.260 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: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -769.791529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.791529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.591529 (E_RNA) where: Base-Base interactions energy: -423.309 where: short stacking energy: -169.296 Base-Backbone interact. energy: -3.109 local terms energy: -210.173412 where: bonds (distance) C4'-P energy: -45.840 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -43.132 flat angles P-C4'-P energy: -31.588 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: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -754.775571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.775571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.175571 (E_RNA) where: Base-Base interactions energy: -412.575 where: short stacking energy: -161.670 Base-Backbone interact. energy: -3.183 local terms energy: -209.418016 where: bonds (distance) C4'-P energy: -45.125 bonds (distance) P-C4' energy: -40.808 flat angles C4'-P-C4' energy: -42.888 flat angles P-C4'-P energy: -33.299 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: -129.600 (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: 416 Temperature: 1.200000 Total energy: -752.090099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.090099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.090099 (E_RNA) where: Base-Base interactions energy: -411.208 where: short stacking energy: -152.814 Base-Backbone interact. energy: -3.185 local terms energy: -211.697197 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -43.401 flat angles C4'-P-C4' energy: -44.758 flat angles P-C4'-P energy: -35.500 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: 8, replica: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -759.822234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.822234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.422234 (E_RNA) where: Base-Base interactions energy: -411.185 where: short stacking energy: -157.276 Base-Backbone interact. energy: -4.497 local terms energy: -212.740150 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -41.453 flat angles P-C4'-P energy: -34.010 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: -131.400 (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: 416 Temperature: 1.300000 Total energy: -755.938256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.938256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.538256 (E_RNA) where: Base-Base interactions energy: -415.169 where: short stacking energy: -151.659 Base-Backbone interact. energy: -2.945 local terms energy: -206.424256 where: bonds (distance) C4'-P energy: -46.308 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -42.116 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -41.724 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: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -751.195369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.195369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.795369 (E_RNA) where: Base-Base interactions energy: -416.067 where: short stacking energy: -156.267 Base-Backbone interact. energy: -3.000 local terms energy: -200.728251 where: bonds (distance) C4'-P energy: -45.314 bonds (distance) P-C4' energy: -37.982 flat angles C4'-P-C4' energy: -42.842 flat angles P-C4'-P energy: -32.244 tors. eta vs tors. theta energy: -42.347 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: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -782.486035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.486035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.286035 (E_RNA) where: Base-Base interactions energy: -430.874 where: short stacking energy: -166.603 Base-Backbone interact. energy: -2.972 local terms energy: -215.439202 where: bonds (distance) C4'-P energy: -47.227 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -43.227 flat angles P-C4'-P energy: -35.581 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -777.671917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.671917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.071917 (E_RNA) where: Base-Base interactions energy: -430.057 where: short stacking energy: -169.161 Base-Backbone interact. energy: -1.333 local terms energy: -216.682459 where: bonds (distance) C4'-P energy: -46.274 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -35.858 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: -129.600 (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: 417 Temperature: 1.000000 Total energy: -780.305133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.305133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.105133 (E_RNA) where: Base-Base interactions energy: -429.853 where: short stacking energy: -160.630 Base-Backbone interact. energy: -3.003 local terms energy: -214.249356 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -44.224 flat angles P-C4'-P energy: -33.343 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: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -765.199021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.199021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.799021 (E_RNA) where: Base-Base interactions energy: -422.443 where: short stacking energy: -165.285 Base-Backbone interact. energy: -3.003 local terms energy: -208.352968 where: bonds (distance) C4'-P energy: -47.309 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -39.900 flat angles P-C4'-P energy: -31.552 tors. eta vs tors. theta energy: -45.887 Dist. restrs. and SS energy: -131.400 (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: 417 Temperature: 1.100000 Total energy: -769.074141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.074141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.674141 (E_RNA) where: Base-Base interactions energy: -424.416 where: short stacking energy: -158.331 Base-Backbone interact. energy: -2.177 local terms energy: -211.080916 where: bonds (distance) C4'-P energy: -48.622 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -41.755 flat angles P-C4'-P energy: -29.673 tors. eta vs tors. theta energy: -46.115 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: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -756.249325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.249325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.049325 (E_RNA) where: Base-Base interactions energy: -410.099 where: short stacking energy: -166.249 Base-Backbone interact. energy: -3.221 local terms energy: -209.729551 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -37.539 flat angles P-C4'-P energy: -35.953 tors. eta vs tors. theta energy: -47.964 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: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -753.760041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.760041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.160041 (E_RNA) where: Base-Base interactions energy: -409.215 where: short stacking energy: -153.981 Base-Backbone interact. energy: -2.919 local terms energy: -212.026594 where: bonds (distance) C4'-P energy: -46.843 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -44.604 flat angles P-C4'-P energy: -34.926 tors. eta vs tors. theta energy: -43.650 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: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -763.966139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.966139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.566139 (E_RNA) where: Base-Base interactions energy: -419.645 where: short stacking energy: -161.505 Base-Backbone interact. energy: -2.957 local terms energy: -209.964713 where: bonds (distance) C4'-P energy: -43.116 bonds (distance) P-C4' energy: -45.896 flat angles C4'-P-C4' energy: -42.139 flat angles P-C4'-P energy: -32.585 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: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -752.214940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.214940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.814940 (E_RNA) where: Base-Base interactions energy: -415.872 where: short stacking energy: -157.112 Base-Backbone interact. energy: -2.977 local terms energy: -201.966265 where: bonds (distance) C4'-P energy: -47.041 bonds (distance) P-C4' energy: -38.367 flat angles C4'-P-C4' energy: -39.053 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -44.757 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: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -752.158109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.158109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.358109 (E_RNA) where: Base-Base interactions energy: -412.559 where: short stacking energy: -154.672 Base-Backbone interact. energy: -4.096 local terms energy: -207.702580 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -40.325 flat angles P-C4'-P energy: -35.080 tors. eta vs tors. theta energy: -42.934 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) ================================== temp. level: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -777.696334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.696334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.296334 (E_RNA) where: Base-Base interactions energy: -431.328 where: short stacking energy: -162.594 Base-Backbone interact. energy: -3.510 local terms energy: -211.457985 where: bonds (distance) C4'-P energy: -46.426 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -42.126 flat angles P-C4'-P energy: -32.442 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: -131.400 (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: 418 Temperature: 0.950000 Total energy: -785.017622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.017622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.617622 (E_RNA) where: Base-Base interactions energy: -436.398 where: short stacking energy: -167.875 Base-Backbone interact. energy: -2.925 local terms energy: -214.293883 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -45.496 flat angles P-C4'-P energy: -34.256 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: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -768.763986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.763986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.563986 (E_RNA) where: Base-Base interactions energy: -421.928 where: short stacking energy: -158.936 Base-Backbone interact. energy: -3.077 local terms energy: -210.558830 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -42.958 flat angles C4'-P-C4' energy: -40.919 flat angles P-C4'-P energy: -34.220 tors. eta vs tors. theta energy: -45.409 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: 4, replica: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -775.736998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.736998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.336998 (E_RNA) where: Base-Base interactions energy: -424.772 where: short stacking energy: -167.185 Base-Backbone interact. energy: -3.036 local terms energy: -216.529430 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -42.710 flat angles P-C4'-P energy: -35.242 tors. eta vs tors. theta energy: -48.648 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: 5, replica: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -764.968356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.968356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.368356 (E_RNA) where: Base-Base interactions energy: -419.343 where: short stacking energy: -159.395 Base-Backbone interact. energy: -3.056 local terms energy: -212.969527 where: bonds (distance) C4'-P energy: -46.889 bonds (distance) P-C4' energy: -42.885 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -46.991 Dist. restrs. and SS energy: -129.600 (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: 418 Temperature: 1.150000 Total energy: -776.650602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.650602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.850602 (E_RNA) where: Base-Base interactions energy: -434.497 where: short stacking energy: -168.841 Base-Backbone interact. energy: -2.938 local terms energy: -211.414938 where: bonds (distance) C4'-P energy: -42.255 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -44.855 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -47.928 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: 7, replica: 7 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -767.319412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.319412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.919412 (E_RNA) where: Base-Base interactions energy: -422.820 where: short stacking energy: -155.310 Base-Backbone interact. energy: -3.092 local terms energy: -210.007283 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -47.745 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: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -760.614600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.614600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.614600 (E_RNA) where: Base-Base interactions energy: -423.319 where: short stacking energy: -167.002 Base-Backbone interact. energy: -3.155 local terms energy: -208.141146 where: bonds (distance) C4'-P energy: -43.033 bonds (distance) P-C4' energy: -40.752 flat angles C4'-P-C4' energy: -42.380 flat angles P-C4'-P energy: -34.929 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -755.293273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.293273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.893273 (E_RNA) where: Base-Base interactions energy: -409.899 where: short stacking energy: -161.672 Base-Backbone interact. energy: -2.292 local terms energy: -211.702608 where: bonds (distance) C4'-P energy: -44.345 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -43.803 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: -45.493 Dist. restrs. and SS energy: -131.400 (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: 418 Temperature: 1.350000 Total energy: -750.579016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.579016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.379016 (E_RNA) where: Base-Base interactions energy: -407.426 where: short stacking energy: -155.698 Base-Backbone interact. energy: -2.040 local terms energy: -207.912438 where: bonds (distance) C4'-P energy: -44.789 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -41.225 flat angles P-C4'-P energy: -33.802 tors. eta vs tors. theta energy: -44.703 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: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -780.282559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.282559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.882559 (E_RNA) where: Base-Base interactions energy: -434.679 where: short stacking energy: -173.409 Base-Backbone interact. energy: -2.922 local terms energy: -211.281061 where: bonds (distance) C4'-P energy: -44.730 bonds (distance) P-C4' energy: -40.808 flat angles C4'-P-C4' energy: -42.024 flat angles P-C4'-P energy: -34.478 tors. eta vs tors. theta energy: -49.241 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: 2, replica: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -777.892287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.892287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.492287 (E_RNA) where: Base-Base interactions energy: -427.508 where: short stacking energy: -163.007 Base-Backbone interact. energy: -3.086 local terms energy: -215.898324 where: bonds (distance) C4'-P energy: -46.590 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -45.028 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -46.212 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: 3, replica: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -768.004446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.004446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.204446 (E_RNA) where: Base-Base interactions energy: -425.328 where: short stacking energy: -162.339 Base-Backbone interact. energy: -3.146 local terms energy: -211.730105 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -43.291 flat angles P-C4'-P energy: -33.734 tors. eta vs tors. theta energy: -45.111 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: 4, replica: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -774.084509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.084509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.684509 (E_RNA) where: Base-Base interactions energy: -427.571 where: short stacking energy: -166.596 Base-Backbone interact. energy: -3.014 local terms energy: -212.099288 where: bonds (distance) C4'-P energy: -46.238 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -42.099 flat angles P-C4'-P energy: -33.542 tors. eta vs tors. theta energy: -47.954 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: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -762.995075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.995075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.595075 (E_RNA) where: Base-Base interactions energy: -416.113 where: short stacking energy: -160.510 Base-Backbone interact. energy: -3.698 local terms energy: -211.784780 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -43.695 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -43.177 Dist. restrs. and SS energy: -131.400 (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: 419 Temperature: 1.150000 Total energy: -772.236314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.236314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.836314 (E_RNA) where: Base-Base interactions energy: -428.724 where: short stacking energy: -163.078 Base-Backbone interact. energy: -3.084 local terms energy: -209.027730 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -40.681 flat angles P-C4'-P energy: -32.394 tors. eta vs tors. theta energy: -47.417 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: 7, replica: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -764.348176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.348176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.948176 (E_RNA) where: Base-Base interactions energy: -419.698 where: short stacking energy: -160.189 Base-Backbone interact. energy: -0.224 local terms energy: -213.026224 where: bonds (distance) C4'-P energy: -47.840 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -43.187 flat angles P-C4'-P energy: -34.439 tors. eta vs tors. theta energy: -46.837 Dist. restrs. and SS energy: -131.400 (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: 419 Temperature: 1.250000 Total energy: -755.830456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.830456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.030456 (E_RNA) where: Base-Base interactions energy: -423.858 where: short stacking energy: -159.466 Base-Backbone interact. energy: -2.995 local terms energy: -201.177179 where: bonds (distance) C4'-P energy: -44.459 bonds (distance) P-C4' energy: -40.640 flat angles C4'-P-C4' energy: -44.062 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -44.797 Dist. restrs. and SS energy: -127.800 (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: 419 Temperature: 1.300000 Total energy: -753.548203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.548203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.348203 (E_RNA) where: Base-Base interactions energy: -406.999 where: short stacking energy: -152.336 Base-Backbone interact. energy: -3.284 local terms energy: -210.064719 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -44.739 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -46.702 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: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -736.750161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.750161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.150161 (E_RNA) where: Base-Base interactions energy: -394.881 where: short stacking energy: -150.584 Base-Backbone interact. energy: -3.536 local terms energy: -208.733349 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -44.736 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -42.462 Dist. restrs. and SS energy: -129.600 (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: 420 Temperature: 0.900000 Total energy: -788.268420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.268420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.868420 (E_RNA) where: Base-Base interactions energy: -441.270 where: short stacking energy: -171.585 Base-Backbone interact. energy: -2.995 local terms energy: -212.602620 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -43.422 flat angles C4'-P-C4' energy: -43.843 flat angles P-C4'-P energy: -35.126 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: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -783.298203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.298203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.898203 (E_RNA) where: Base-Base interactions energy: -435.153 where: short stacking energy: -170.722 Base-Backbone interact. energy: -2.691 local terms energy: -214.053972 where: bonds (distance) C4'-P energy: -45.210 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -42.407 flat angles P-C4'-P energy: -34.629 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: 3, replica: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -773.536029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.536029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.136029 (E_RNA) where: Base-Base interactions energy: -430.168 where: short stacking energy: -164.870 Base-Backbone interact. energy: -3.614 local terms energy: -208.353746 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -41.324 flat angles P-C4'-P energy: -34.541 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: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -766.441868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.441868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.041868 (E_RNA) where: Base-Base interactions energy: -422.841 where: short stacking energy: -164.721 Base-Backbone interact. energy: -2.896 local terms energy: -209.304569 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -44.700 flat angles C4'-P-C4' energy: -39.193 flat angles P-C4'-P energy: -36.327 tors. eta vs tors. theta energy: -43.764 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: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -773.112711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.112711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.712711 (E_RNA) where: Base-Base interactions energy: -422.842 where: short stacking energy: -168.396 Base-Backbone interact. energy: -3.140 local terms energy: -215.730163 where: bonds (distance) C4'-P energy: -46.892 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -44.611 flat angles P-C4'-P energy: -34.951 tors. eta vs tors. theta energy: -45.418 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: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -760.738457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.738457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.538457 (E_RNA) where: Base-Base interactions energy: -418.774 where: short stacking energy: -157.185 Base-Backbone interact. energy: -2.945 local terms energy: -205.819508 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -41.420 flat angles C4'-P-C4' energy: -44.716 flat angles P-C4'-P energy: -33.998 tors. eta vs tors. theta energy: -45.798 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: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -764.414666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.414666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.014666 (E_RNA) where: Base-Base interactions energy: -423.681 where: short stacking energy: -163.561 Base-Backbone interact. energy: -3.073 local terms energy: -206.259826 where: bonds (distance) C4'-P energy: -45.128 bonds (distance) P-C4' energy: -35.931 flat angles C4'-P-C4' energy: -45.473 flat angles P-C4'-P energy: -34.298 tors. eta vs tors. theta energy: -45.430 Dist. restrs. and SS energy: -131.400 (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: 420 Temperature: 1.250000 Total energy: -757.546770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.546770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.146770 (E_RNA) where: Base-Base interactions energy: -416.447 where: short stacking energy: -153.836 Base-Backbone interact. energy: -3.617 local terms energy: -206.082705 where: bonds (distance) C4'-P energy: -45.077 bonds (distance) P-C4' energy: -44.093 flat angles C4'-P-C4' energy: -41.331 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: -44.354 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: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -750.200954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.200954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.400954 (E_RNA) where: Base-Base interactions energy: -411.153 where: short stacking energy: -159.000 Base-Backbone interact. energy: -2.618 local terms energy: -208.629910 where: bonds (distance) C4'-P energy: -42.144 bonds (distance) P-C4' energy: -43.073 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -34.805 tors. eta vs tors. theta energy: -44.475 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: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -742.360722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.360722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.160722 (E_RNA) where: Base-Base interactions energy: -399.649 where: short stacking energy: -151.935 Base-Backbone interact. energy: -2.859 local terms energy: -206.653355 where: bonds (distance) C4'-P energy: -45.168 bonds (distance) P-C4' energy: -41.192 flat angles C4'-P-C4' energy: -40.675 flat angles P-C4'-P energy: -32.384 tors. eta vs tors. theta energy: -47.234 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: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -787.436486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.436486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.236486 (E_RNA) where: Base-Base interactions energy: -438.982 where: short stacking energy: -166.996 Base-Backbone interact. energy: -3.076 local terms energy: -212.178784 where: bonds (distance) C4'-P energy: -47.513 bonds (distance) P-C4' energy: -40.716 flat angles C4'-P-C4' energy: -43.070 flat angles P-C4'-P energy: -32.233 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: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -786.187014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.187014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.587014 (E_RNA) where: Base-Base interactions energy: -439.320 where: short stacking energy: -173.482 Base-Backbone interact. energy: -2.964 local terms energy: -214.303524 where: bonds (distance) C4'-P energy: -44.966 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -45.526 flat angles P-C4'-P energy: -32.508 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: -129.600 (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: 421 Temperature: 1.000000 Total energy: -778.420482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.420482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.020482 (E_RNA) where: Base-Base interactions energy: -427.857 where: short stacking energy: -167.914 Base-Backbone interact. energy: -3.274 local terms energy: -215.889409 where: bonds (distance) C4'-P energy: -47.840 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -43.575 flat angles P-C4'-P energy: -33.149 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: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -765.712397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.712397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.112397 (E_RNA) where: Base-Base interactions energy: -417.478 where: short stacking energy: -158.781 Base-Backbone interact. energy: -3.612 local terms energy: -215.022038 where: bonds (distance) C4'-P energy: -48.382 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -46.520 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: -129.600 (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: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -762.508068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.508068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.908068 (E_RNA) where: Base-Base interactions energy: -423.963 where: short stacking energy: -162.084 Base-Backbone interact. energy: -3.076 local terms energy: -205.869771 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -33.587 tors. eta vs tors. theta energy: -43.241 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: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -763.967817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.967817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.767817 (E_RNA) where: Base-Base interactions energy: -419.229 where: short stacking energy: -159.528 Base-Backbone interact. energy: -3.359 local terms energy: -208.179247 where: bonds (distance) C4'-P energy: -44.933 bonds (distance) P-C4' energy: -44.020 flat angles C4'-P-C4' energy: -40.565 flat angles P-C4'-P energy: -35.062 tors. eta vs tors. theta energy: -43.598 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: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -757.268281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.268281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.868281 (E_RNA) where: Base-Base interactions energy: -419.261 where: short stacking energy: -162.836 Base-Backbone interact. energy: -3.146 local terms energy: -203.461205 where: bonds (distance) C4'-P energy: -42.512 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -41.308 flat angles P-C4'-P energy: -32.722 tors. eta vs tors. theta energy: -43.776 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: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -749.594965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.594965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.594965 (E_RNA) where: Base-Base interactions energy: -408.699 where: short stacking energy: -159.149 Base-Backbone interact. energy: -2.898 local terms energy: -211.997920 where: bonds (distance) C4'-P energy: -43.095 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -44.653 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -749.288188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.288188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.288188 (E_RNA) where: Base-Base interactions energy: -414.547 where: short stacking energy: -162.555 Base-Backbone interact. energy: -3.145 local terms energy: -205.596307 where: bonds (distance) C4'-P energy: -47.860 bonds (distance) P-C4' energy: -39.372 flat angles C4'-P-C4' energy: -41.950 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: -41.761 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: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -751.835100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.835100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.435100 (E_RNA) where: Base-Base interactions energy: -406.221 where: short stacking energy: -155.174 Base-Backbone interact. energy: -3.040 local terms energy: -211.174188 where: bonds (distance) C4'-P energy: -44.409 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -42.312 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -48.068 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: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -785.435928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.435928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.035928 (E_RNA) where: Base-Base interactions energy: -438.523 where: short stacking energy: -168.474 Base-Backbone interact. energy: -2.928 local terms energy: -212.584385 where: bonds (distance) C4'-P energy: -45.230 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -42.896 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: -131.400 (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: 422 Temperature: 0.950000 Total energy: -785.805974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.805974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.405974 (E_RNA) where: Base-Base interactions energy: -435.856 where: short stacking energy: -167.217 Base-Backbone interact. energy: -2.884 local terms energy: -215.665340 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -45.005 flat angles P-C4'-P energy: -35.930 tors. eta vs tors. theta energy: -46.684 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: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -785.706001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.706001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.306001 (E_RNA) where: Base-Base interactions energy: -430.669 where: short stacking energy: -161.792 Base-Backbone interact. energy: -3.256 local terms energy: -220.380184 where: bonds (distance) C4'-P energy: -47.530 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -44.161 flat angles P-C4'-P energy: -34.599 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: -131.400 (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: 422 Temperature: 1.050000 Total energy: -764.784060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.784060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.584060 (E_RNA) where: Base-Base interactions energy: -416.391 where: short stacking energy: -166.801 Base-Backbone interact. energy: -3.427 local terms energy: -211.766217 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -48.332 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: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -768.821142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.821142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.821142 (E_RNA) where: Base-Base interactions energy: -431.988 where: short stacking energy: -163.207 Base-Backbone interact. energy: -3.302 local terms energy: -207.531052 where: bonds (distance) C4'-P energy: -44.248 bonds (distance) P-C4' energy: -41.629 flat angles C4'-P-C4' energy: -38.448 flat angles P-C4'-P energy: -35.372 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -763.962723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.962723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.962723 (E_RNA) where: Base-Base interactions energy: -428.325 where: short stacking energy: -160.652 Base-Backbone interact. energy: -3.020 local terms energy: -206.617546 where: bonds (distance) C4'-P energy: -47.015 bonds (distance) P-C4' energy: -40.829 flat angles C4'-P-C4' energy: -39.247 flat angles P-C4'-P energy: -31.730 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -753.865870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.865870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.665870 (E_RNA) where: Base-Base interactions energy: -412.357 where: short stacking energy: -155.740 Base-Backbone interact. energy: -3.457 local terms energy: -204.852515 where: bonds (distance) C4'-P energy: -46.054 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -42.185 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -44.098 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: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -767.155131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.155131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.955131 (E_RNA) where: Base-Base interactions energy: -426.055 where: short stacking energy: -170.381 Base-Backbone interact. energy: -3.640 local terms energy: -204.260114 where: bonds (distance) C4'-P energy: -43.757 bonds (distance) P-C4' energy: -40.238 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -28.008 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: 9, replica: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -765.452468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.452468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.652468 (E_RNA) where: Base-Base interactions energy: -423.328 where: short stacking energy: -166.761 Base-Backbone interact. energy: -4.004 local terms energy: -210.320578 where: bonds (distance) C4'-P energy: -43.120 bonds (distance) P-C4' energy: -43.008 flat angles C4'-P-C4' energy: -42.621 flat angles P-C4'-P energy: -33.628 tors. eta vs tors. theta energy: -47.943 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: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -739.850981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.850981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.250981 (E_RNA) where: Base-Base interactions energy: -400.511 where: short stacking energy: -150.644 Base-Backbone interact. energy: -2.470 local terms energy: -207.270477 where: bonds (distance) C4'-P energy: -43.173 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -43.491 flat angles P-C4'-P energy: -34.548 tors. eta vs tors. theta energy: -40.885 Dist. restrs. and SS energy: -129.600 (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: 423 Temperature: 0.900000 Total energy: -787.799907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.799907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.399907 (E_RNA) where: Base-Base interactions energy: -438.099 where: short stacking energy: -175.872 Base-Backbone interact. energy: -3.014 local terms energy: -215.286423 where: bonds (distance) C4'-P energy: -47.177 bonds (distance) P-C4' energy: -42.020 flat angles C4'-P-C4' energy: -45.072 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: -131.400 (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: 423 Temperature: 0.950000 Total energy: -770.512757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.512757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.312757 (E_RNA) where: Base-Base interactions energy: -420.091 where: short stacking energy: -158.860 Base-Backbone interact. energy: -3.121 local terms energy: -214.100665 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -41.697 flat angles P-C4'-P energy: -35.406 tors. eta vs tors. theta energy: -47.320 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: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -784.591886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.591886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.191886 (E_RNA) where: Base-Base interactions energy: -436.958 where: short stacking energy: -175.103 Base-Backbone interact. energy: -2.933 local terms energy: -213.301443 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -43.571 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -49.280 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: 4, replica: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -773.995411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.995411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.395411 (E_RNA) where: Base-Base interactions energy: -431.896 where: short stacking energy: -165.996 Base-Backbone interact. energy: -3.436 local terms energy: -209.064062 where: bonds (distance) C4'-P energy: -45.633 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: -129.600 (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: 423 Temperature: 1.100000 Total energy: -770.381557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.381557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.381557 (E_RNA) where: Base-Base interactions energy: -430.719 where: short stacking energy: -162.546 Base-Backbone interact. energy: -2.950 local terms energy: -210.712245 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -44.899 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -763.357308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.357308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.757308 (E_RNA) where: Base-Base interactions energy: -424.108 where: short stacking energy: -162.414 Base-Backbone interact. energy: -3.158 local terms energy: -206.491536 where: bonds (distance) C4'-P energy: -41.534 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -43.504 flat angles P-C4'-P energy: -33.510 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: -129.600 (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: 423 Temperature: 1.200000 Total energy: -755.565723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.565723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.165723 (E_RNA) where: Base-Base interactions energy: -409.283 where: short stacking energy: -155.816 Base-Backbone interact. energy: -3.092 local terms energy: -211.790718 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -44.611 flat angles P-C4'-P energy: -34.152 tors. eta vs tors. theta energy: -45.043 Dist. restrs. and SS energy: -131.400 (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: 423 Temperature: 1.250000 Total energy: -762.282712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.282712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.282712 (E_RNA) where: Base-Base interactions energy: -421.473 where: short stacking energy: -153.152 Base-Backbone interact. energy: -3.014 local terms energy: -211.795087 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -42.435 flat angles C4'-P-C4' energy: -44.490 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -761.063687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.063687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.863687 (E_RNA) where: Base-Base interactions energy: -414.809 where: short stacking energy: -165.338 Base-Backbone interact. energy: -3.051 local terms energy: -210.004131 where: bonds (distance) C4'-P energy: -41.937 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -41.491 flat angles P-C4'-P energy: -35.168 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: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -750.967299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.967299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.167299 (E_RNA) where: Base-Base interactions energy: -422.286 where: short stacking energy: -166.772 Base-Backbone interact. energy: -1.501 local terms energy: -199.379558 where: bonds (distance) C4'-P energy: -45.184 bonds (distance) P-C4' energy: -35.250 flat angles C4'-P-C4' energy: -41.946 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: -127.800 (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: 424 Temperature: 0.900000 Total energy: -791.940800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.940800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.540800 (E_RNA) where: Base-Base interactions energy: -441.740 where: short stacking energy: -172.227 Base-Backbone interact. energy: -3.293 local terms energy: -215.508040 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -42.803 flat angles P-C4'-P energy: -34.963 tors. eta vs tors. theta energy: -48.532 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: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -775.886246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.886246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.486246 (E_RNA) where: Base-Base interactions energy: -425.861 where: short stacking energy: -162.300 Base-Backbone interact. energy: -4.587 local terms energy: -214.038958 where: bonds (distance) C4'-P energy: -46.465 bonds (distance) P-C4' energy: -40.765 flat angles C4'-P-C4' energy: -45.146 flat angles P-C4'-P energy: -35.186 tors. eta vs tors. theta energy: -46.477 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: 3, replica: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -781.529255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.529255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.129255 (E_RNA) where: Base-Base interactions energy: -431.718 where: short stacking energy: -162.481 Base-Backbone interact. energy: -3.126 local terms energy: -215.285389 where: bonds (distance) C4'-P energy: -48.294 bonds (distance) P-C4' energy: -42.918 flat angles C4'-P-C4' energy: -41.677 flat angles P-C4'-P energy: -35.212 tors. eta vs tors. theta energy: -47.185 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: 4, replica: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -758.829616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.829616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.229616 (E_RNA) where: Base-Base interactions energy: -419.531 where: short stacking energy: -159.326 Base-Backbone interact. energy: -3.003 local terms energy: -206.695608 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -43.049 flat angles C4'-P-C4' energy: -43.171 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -46.875 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: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -779.242761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.242761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.642761 (E_RNA) where: Base-Base interactions energy: -427.861 where: short stacking energy: -165.289 Base-Backbone interact. energy: -3.070 local terms energy: -218.711590 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -42.356 flat angles P-C4'-P energy: -35.383 tors. eta vs tors. theta energy: -49.818 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: 6, replica: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -766.308529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.308529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.108529 (E_RNA) where: Base-Base interactions energy: -420.874 where: short stacking energy: -161.720 Base-Backbone interact. energy: -1.603 local terms energy: -210.631072 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -42.646 flat angles C4'-P-C4' energy: -41.878 flat angles P-C4'-P energy: -32.634 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -762.531331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.531331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.131331 (E_RNA) where: Base-Base interactions energy: -412.865 where: short stacking energy: -158.633 Base-Backbone interact. energy: -3.013 local terms energy: -215.253062 where: bonds (distance) C4'-P energy: -44.350 bonds (distance) P-C4' energy: -43.101 flat angles C4'-P-C4' energy: -43.391 flat angles P-C4'-P energy: -33.629 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: -131.400 (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: 424 Temperature: 1.250000 Total energy: -760.451602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.451602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.451602 (E_RNA) where: Base-Base interactions energy: -425.016 where: short stacking energy: -166.115 Base-Backbone interact. energy: -3.003 local terms energy: -206.432889 where: bonds (distance) C4'-P energy: -40.882 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -42.783 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -46.832 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: 9, replica: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -732.151441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.151441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.751441 (E_RNA) where: Base-Base interactions energy: -401.675 where: short stacking energy: -151.748 Base-Backbone interact. energy: -3.501 local terms energy: -195.575704 where: bonds (distance) C4'-P energy: -39.345 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -44.050 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -38.258 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: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -754.385441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.385441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.985441 (E_RNA) where: Base-Base interactions energy: -412.020 where: short stacking energy: -155.988 Base-Backbone interact. energy: -2.937 local terms energy: -208.028459 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -43.618 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -42.856 Dist. restrs. and SS energy: -131.400 (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: 425 Temperature: 0.900000 Total energy: -786.053095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.053095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.653095 (E_RNA) where: Base-Base interactions energy: -436.390 where: short stacking energy: -173.157 Base-Backbone interact. energy: -2.918 local terms energy: -215.345493 where: bonds (distance) C4'-P energy: -45.608 bonds (distance) P-C4' energy: -45.680 flat angles C4'-P-C4' energy: -43.381 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -49.511 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: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -777.207151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.207151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.807151 (E_RNA) where: Base-Base interactions energy: -432.022 where: short stacking energy: -170.959 Base-Backbone interact. energy: -2.905 local terms energy: -210.879690 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -39.011 flat angles P-C4'-P energy: -35.116 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: -131.400 (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: 425 Temperature: 1.000000 Total energy: -777.832925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.832925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.832925 (E_RNA) where: Base-Base interactions energy: -435.475 where: short stacking energy: -170.635 Base-Backbone interact. energy: -2.937 local terms energy: -213.420594 where: bonds (distance) C4'-P energy: -42.498 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -44.899 flat angles P-C4'-P energy: -34.652 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -767.264756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.264756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.064756 (E_RNA) where: Base-Base interactions energy: -423.497 where: short stacking energy: -166.221 Base-Backbone interact. energy: -2.983 local terms energy: -207.584157 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -44.852 flat angles P-C4'-P energy: -32.367 tors. eta vs tors. theta energy: -45.388 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: 7 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -773.738055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.738055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.138055 (E_RNA) where: Base-Base interactions energy: -427.496 where: short stacking energy: -164.786 Base-Backbone interact. energy: -3.195 local terms energy: -213.447048 where: bonds (distance) C4'-P energy: -46.217 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -44.873 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -49.817 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: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -762.868679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.868679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.268679 (E_RNA) where: Base-Base interactions energy: -419.092 where: short stacking energy: -164.025 Base-Backbone interact. energy: -2.952 local terms energy: -211.224283 where: bonds (distance) C4'-P energy: -44.976 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -44.433 flat angles P-C4'-P energy: -32.775 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: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -758.086333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.086333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.686333 (E_RNA) where: Base-Base interactions energy: -417.202 where: short stacking energy: -157.111 Base-Backbone interact. energy: -3.079 local terms energy: -206.405009 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -41.667 flat angles C4'-P-C4' energy: -43.080 flat angles P-C4'-P energy: -30.978 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: 8, replica: 10 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -735.455466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.455466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.855466 (E_RNA) where: Base-Base interactions energy: -398.257 where: short stacking energy: -152.273 Base-Backbone interact. energy: -2.601 local terms energy: -204.996810 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -42.608 flat angles P-C4'-P energy: -31.112 tors. eta vs tors. theta energy: -40.337 Dist. restrs. and SS energy: -129.600 (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: 425 Temperature: 1.300000 Total energy: -740.658361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.658361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.858361 (E_RNA) where: Base-Base interactions energy: -403.347 where: short stacking energy: -147.010 Base-Backbone interact. energy: -3.729 local terms energy: -205.781919 where: bonds (distance) C4'-P energy: -42.578 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -34.737 tors. eta vs tors. theta energy: -40.744 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: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -757.549811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.549811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.149811 (E_RNA) where: Base-Base interactions energy: -415.970 where: short stacking energy: -158.885 Base-Backbone interact. energy: -3.036 local terms energy: -207.143389 where: bonds (distance) C4'-P energy: -45.864 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -42.278 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -42.729 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: 1, replica: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -782.751282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.751282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.551282 (E_RNA) where: Base-Base interactions energy: -437.882 where: short stacking energy: -167.562 Base-Backbone interact. energy: -3.719 local terms energy: -207.949841 where: bonds (distance) C4'-P energy: -46.388 bonds (distance) P-C4' energy: -40.447 flat angles C4'-P-C4' energy: -39.318 flat angles P-C4'-P energy: -34.406 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: 2, replica: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -778.713845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.713845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.313845 (E_RNA) where: Base-Base interactions energy: -432.749 where: short stacking energy: -167.379 Base-Backbone interact. energy: -3.062 local terms energy: -211.502670 where: bonds (distance) C4'-P energy: -45.911 bonds (distance) P-C4' energy: -42.630 flat angles C4'-P-C4' energy: -42.712 flat angles P-C4'-P energy: -33.722 tors. eta vs tors. theta energy: -46.528 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: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -770.048033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.048033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.648033 (E_RNA) where: Base-Base interactions energy: -425.024 where: short stacking energy: -163.188 Base-Backbone interact. energy: -3.601 local terms energy: -210.023086 where: bonds (distance) C4'-P energy: -47.070 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -42.579 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -48.145 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: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -773.702385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.702385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.302385 (E_RNA) where: Base-Base interactions energy: -424.021 where: short stacking energy: -159.971 Base-Backbone interact. energy: -3.535 local terms energy: -214.747191 where: bonds (distance) C4'-P energy: -44.992 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -45.415 flat angles P-C4'-P energy: -30.011 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: -131.400 (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: 426 Temperature: 1.100000 Total energy: -774.685020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.685020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.285020 (E_RNA) where: Base-Base interactions energy: -432.085 where: short stacking energy: -164.318 Base-Backbone interact. energy: -3.014 local terms energy: -208.186849 where: bonds (distance) C4'-P energy: -46.192 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -36.684 flat angles P-C4'-P energy: -34.437 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: -131.400 (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: 426 Temperature: 1.150000 Total energy: -763.411116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.411116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.411116 (E_RNA) where: Base-Base interactions energy: -415.124 where: short stacking energy: -155.682 Base-Backbone interact. energy: -3.451 local terms energy: -218.835758 where: bonds (distance) C4'-P energy: -46.031 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -45.201 flat angles P-C4'-P energy: -35.071 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -752.543945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.543945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.143945 (E_RNA) where: Base-Base interactions energy: -421.233 where: short stacking energy: -159.772 Base-Backbone interact. energy: -2.448 local terms energy: -197.462645 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -41.746 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -46.929 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: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -753.727602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.727602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.927602 (E_RNA) where: Base-Base interactions energy: -417.193 where: short stacking energy: -158.824 Base-Backbone interact. energy: -1.740 local terms energy: -206.994500 where: bonds (distance) C4'-P energy: -46.330 bonds (distance) P-C4' energy: -43.021 flat angles C4'-P-C4' energy: -41.295 flat angles P-C4'-P energy: -33.937 tors. eta vs tors. theta energy: -42.412 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: 9, replica: 4 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -746.744124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.744124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.944124 (E_RNA) where: Base-Base interactions energy: -408.169 where: short stacking energy: -158.327 Base-Backbone interact. energy: -3.150 local terms energy: -207.625311 where: bonds (distance) C4'-P energy: -43.145 bonds (distance) P-C4' energy: -45.226 flat angles C4'-P-C4' energy: -40.137 flat angles P-C4'-P energy: -33.219 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: 10, replica: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -740.581246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.581246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.181246 (E_RNA) where: Base-Base interactions energy: -401.270 where: short stacking energy: -154.983 Base-Backbone interact. energy: -2.389 local terms energy: -205.522689 where: bonds (distance) C4'-P energy: -46.218 bonds (distance) P-C4' energy: -39.377 flat angles C4'-P-C4' energy: -40.570 flat angles P-C4'-P energy: -34.788 tors. eta vs tors. theta energy: -44.571 Dist. restrs. and SS energy: -131.400 (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: 427 Temperature: 0.900000 Total energy: -792.564241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.564241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.164241 (E_RNA) where: Base-Base interactions energy: -441.419 where: short stacking energy: -172.848 Base-Backbone interact. energy: -2.940 local terms energy: -216.805293 where: bonds (distance) C4'-P energy: -45.609 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -34.483 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: -131.400 (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: 427 Temperature: 0.950000 Total energy: -782.191995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.191995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.791995 (E_RNA) where: Base-Base interactions energy: -433.881 where: short stacking energy: -169.325 Base-Backbone interact. energy: -3.577 local terms energy: -213.333731 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -37.777 flat angles C4'-P-C4' energy: -45.873 flat angles P-C4'-P energy: -36.094 tors. eta vs tors. theta energy: -47.149 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: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -772.254450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.254450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.454450 (E_RNA) where: Base-Base interactions energy: -423.782 where: short stacking energy: -159.390 Base-Backbone interact. energy: -3.577 local terms energy: -217.095863 where: bonds (distance) C4'-P energy: -47.016 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -44.201 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: -127.800 (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: 427 Temperature: 1.050000 Total energy: -775.312546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.312546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.112546 (E_RNA) where: Base-Base interactions energy: -426.754 where: short stacking energy: -162.994 Base-Backbone interact. energy: -3.017 local terms energy: -212.341157 where: bonds (distance) C4'-P energy: -45.003 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -43.736 flat angles P-C4'-P energy: -31.881 tors. eta vs tors. theta energy: -47.564 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: 5, replica: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -776.403312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.403312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.003312 (E_RNA) where: Base-Base interactions energy: -425.036 where: short stacking energy: -162.251 Base-Backbone interact. energy: -3.426 local terms energy: -216.540367 where: bonds (distance) C4'-P energy: -48.419 bonds (distance) P-C4' energy: -43.634 flat angles C4'-P-C4' energy: -45.476 flat angles P-C4'-P energy: -32.757 tors. eta vs tors. theta energy: -46.254 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: 6, replica: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -759.440509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.440509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.040509 (E_RNA) where: Base-Base interactions energy: -415.599 where: short stacking energy: -161.699 Base-Backbone interact. energy: -3.681 local terms energy: -208.760412 where: bonds (distance) C4'-P energy: -46.536 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -43.875 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -43.641 Dist. restrs. and SS energy: -131.400 (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: 427 Temperature: 1.200000 Total energy: -758.041234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.041234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.641234 (E_RNA) where: Base-Base interactions energy: -417.084 where: short stacking energy: -157.159 Base-Backbone interact. energy: -3.035 local terms energy: -206.522159 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -45.606 flat angles P-C4'-P energy: -31.973 tors. eta vs tors. theta energy: -42.710 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: 4 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -747.242223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.242223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.842223 (E_RNA) where: Base-Base interactions energy: -403.918 where: short stacking energy: -154.201 Base-Backbone interact. energy: -4.071 local terms energy: -207.853228 where: bonds (distance) C4'-P energy: -44.445 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -42.176 flat angles P-C4'-P energy: -32.775 tors. eta vs tors. theta energy: -45.751 Dist. restrs. and SS energy: -131.400 (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: 427 Temperature: 1.300000 Total energy: -748.922214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.922214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.522214 (E_RNA) where: Base-Base interactions energy: -408.271 where: short stacking energy: -160.292 Base-Backbone interact. energy: -2.289 local terms energy: -206.962426 where: bonds (distance) C4'-P energy: -42.288 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -41.888 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -46.318 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: 10, replica: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -741.088729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.088729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.288729 (E_RNA) where: Base-Base interactions energy: -404.046 where: short stacking energy: -153.982 Base-Backbone interact. energy: -3.005 local terms energy: -206.237761 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -41.573 flat angles C4'-P-C4' energy: -41.354 flat angles P-C4'-P energy: -34.909 tors. eta vs tors. theta energy: -44.032 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: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -783.417874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.417874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.017874 (E_RNA) where: Base-Base interactions energy: -429.601 where: short stacking energy: -164.935 Base-Backbone interact. energy: -1.779 local terms energy: -220.637718 where: bonds (distance) C4'-P energy: -48.291 bonds (distance) P-C4' energy: -44.070 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -36.860 tors. eta vs tors. theta energy: -47.158 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: 2, replica: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -781.499372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.499372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.099373 (E_RNA) where: Base-Base interactions energy: -427.281 where: short stacking energy: -168.623 Base-Backbone interact. energy: -2.676 local terms energy: -220.141679 where: bonds (distance) C4'-P energy: -45.044 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -45.958 flat angles P-C4'-P energy: -35.593 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: -131.400 (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: 428 Temperature: 1.000000 Total energy: -772.209644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.209644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.609644 (E_RNA) where: Base-Base interactions energy: -424.463 where: short stacking energy: -163.090 Base-Backbone interact. energy: -3.179 local terms energy: -214.967740 where: bonds (distance) C4'-P energy: -48.738 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -42.760 flat angles P-C4'-P energy: -31.682 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: -129.600 (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: 428 Temperature: 1.050000 Total energy: -769.790055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.790055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.390055 (E_RNA) where: Base-Base interactions energy: -432.879 where: short stacking energy: -163.620 Base-Backbone interact. energy: -3.372 local terms energy: -202.138320 where: bonds (distance) C4'-P energy: -46.582 bonds (distance) P-C4' energy: -43.857 flat angles C4'-P-C4' energy: -37.248 flat angles P-C4'-P energy: -29.211 tors. eta vs tors. theta energy: -45.241 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: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -763.101209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.101209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.701209 (E_RNA) where: Base-Base interactions energy: -415.760 where: short stacking energy: -163.551 Base-Backbone interact. energy: -3.006 local terms energy: -212.935712 where: bonds (distance) C4'-P energy: -46.841 bonds (distance) P-C4' energy: -42.703 flat angles C4'-P-C4' energy: -43.301 flat angles P-C4'-P energy: -33.799 tors. eta vs tors. theta energy: -46.292 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: 6, replica: 1 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -772.225214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.225214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.825214 (E_RNA) where: Base-Base interactions energy: -430.371 where: short stacking energy: -162.275 Base-Backbone interact. energy: -3.017 local terms energy: -207.436241 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -42.446 flat angles C4'-P-C4' energy: -39.887 flat angles P-C4'-P energy: -32.219 tors. eta vs tors. theta energy: -45.595 Dist. restrs. and SS energy: -131.400 (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: 428 Temperature: 1.200000 Total energy: -770.277317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.277317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.877317 (E_RNA) where: Base-Base interactions energy: -427.523 where: short stacking energy: -165.042 Base-Backbone interact. energy: -2.985 local terms energy: -208.369126 where: bonds (distance) C4'-P energy: -47.317 bonds (distance) P-C4' energy: -41.281 flat angles C4'-P-C4' energy: -40.819 flat angles P-C4'-P energy: -31.092 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: -131.400 (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: 428 Temperature: 1.250000 Total energy: -754.270428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.270428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.670428 (E_RNA) where: Base-Base interactions energy: -416.874 where: short stacking energy: -157.625 Base-Backbone interact. energy: -2.999 local terms energy: -204.796577 where: bonds (distance) C4'-P energy: -45.562 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -42.483 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: -43.691 Dist. restrs. and SS energy: -129.600 (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: 428 Temperature: 1.300000 Total energy: -738.346480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.346480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.146480 (E_RNA) where: Base-Base interactions energy: -407.565 where: short stacking energy: -147.146 Base-Backbone interact. energy: -3.888 local terms energy: -202.693455 where: bonds (distance) C4'-P energy: -43.811 bonds (distance) P-C4' energy: -44.132 flat angles C4'-P-C4' energy: -42.416 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -40.276 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -746.266011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.266011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.066011 (E_RNA) where: Base-Base interactions energy: -403.952 where: short stacking energy: -159.820 Base-Backbone interact. energy: -3.136 local terms energy: -205.978489 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -43.302 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -43.640 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: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -777.848668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.848668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.648668 (E_RNA) where: Base-Base interactions energy: -425.821 where: short stacking energy: -164.076 Base-Backbone interact. energy: -2.832 local terms energy: -215.995568 where: bonds (distance) C4'-P energy: -46.780 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -44.926 flat angles P-C4'-P energy: -34.282 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: 2, replica: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -773.094573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.094573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.694573 (E_RNA) where: Base-Base interactions energy: -424.563 where: short stacking energy: -162.867 Base-Backbone interact. energy: -3.203 local terms energy: -213.928866 where: bonds (distance) C4'-P energy: -44.578 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -34.515 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: -131.400 (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: 429 Temperature: 1.000000 Total energy: -777.996865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.996865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.796865 (E_RNA) where: Base-Base interactions energy: -432.328 where: short stacking energy: -167.445 Base-Backbone interact. energy: -2.259 local terms energy: -210.210255 where: bonds (distance) C4'-P energy: -45.865 bonds (distance) P-C4' energy: -43.548 flat angles C4'-P-C4' energy: -41.723 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -46.373 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: 4, replica: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -771.585492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.585492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.985492 (E_RNA) where: Base-Base interactions energy: -430.991 where: short stacking energy: -167.798 Base-Backbone interact. energy: -3.119 local terms energy: -207.874959 where: bonds (distance) C4'-P energy: -45.766 bonds (distance) P-C4' energy: -38.019 flat angles C4'-P-C4' energy: -43.689 flat angles P-C4'-P energy: -32.932 tors. eta vs tors. theta energy: -47.470 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: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -772.574163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.574163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.374163 (E_RNA) where: Base-Base interactions energy: -429.624 where: short stacking energy: -167.435 Base-Backbone interact. energy: -3.059 local terms energy: -206.691016 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -40.403 flat angles C4'-P-C4' energy: -44.201 flat angles P-C4'-P energy: -34.037 tors. eta vs tors. theta energy: -46.052 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: 6, replica: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -767.496072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.496072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.896072 (E_RNA) where: Base-Base interactions energy: -427.434 where: short stacking energy: -163.977 Base-Backbone interact. energy: -2.965 local terms energy: -207.497102 where: bonds (distance) C4'-P energy: -43.050 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -44.091 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -46.577 Dist. restrs. and SS energy: -129.600 (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: 429 Temperature: 1.200000 Total energy: -764.330489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.330489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.930489 (E_RNA) where: Base-Base interactions energy: -426.021 where: short stacking energy: -157.251 Base-Backbone interact. energy: -3.641 local terms energy: -203.268859 where: bonds (distance) C4'-P energy: -44.351 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -39.016 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: -45.568 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: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -757.144180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.144180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.744180 (E_RNA) where: Base-Base interactions energy: -416.256 where: short stacking energy: -158.249 Base-Backbone interact. energy: -2.433 local terms energy: -207.055043 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -43.017 flat angles C4'-P-C4' energy: -44.139 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -45.517 Dist. restrs. and SS energy: -131.400 (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: 429 Temperature: 1.300000 Total energy: -745.877093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.877093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.677093 (E_RNA) where: Base-Base interactions energy: -403.471 where: short stacking energy: -159.242 Base-Backbone interact. energy: -2.968 local terms energy: -206.237588 where: bonds (distance) C4'-P energy: -48.465 bonds (distance) P-C4' energy: -40.706 flat angles C4'-P-C4' energy: -39.659 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -46.492 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: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -750.646494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.646494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.046494 (E_RNA) where: Base-Base interactions energy: -416.137 where: short stacking energy: -157.142 Base-Backbone interact. energy: -2.364 local terms energy: -202.545179 where: bonds (distance) C4'-P energy: -43.472 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -40.839 flat angles P-C4'-P energy: -34.004 tors. eta vs tors. theta energy: -43.253 Dist. restrs. and SS energy: -129.600 (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: 430 Temperature: 0.900000 Total energy: -785.435976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.435976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.235976 (E_RNA) where: Base-Base interactions energy: -432.838 where: short stacking energy: -164.948 Base-Backbone interact. energy: -2.729 local terms energy: -216.669773 where: bonds (distance) C4'-P energy: -46.042 bonds (distance) P-C4' energy: -43.398 flat angles C4'-P-C4' energy: -44.070 flat angles P-C4'-P energy: -35.126 tors. eta vs tors. theta energy: -48.033 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: 430 Temperature: 0.950000 Total energy: -772.400781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.400781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.200781 (E_RNA) where: Base-Base interactions energy: -417.338 where: short stacking energy: -165.354 Base-Backbone interact. energy: -3.033 local terms energy: -218.829613 where: bonds (distance) C4'-P energy: -47.617 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -43.108 flat angles P-C4'-P energy: -35.722 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: 430 Temperature: 1.000000 Total energy: -776.232976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.232976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.032976 (E_RNA) where: Base-Base interactions energy: -426.780 where: short stacking energy: -167.317 Base-Backbone interact. energy: -4.562 local terms energy: -211.691140 where: bonds (distance) C4'-P energy: -44.796 bonds (distance) P-C4' energy: -44.020 flat angles C4'-P-C4' energy: -44.995 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -776.797740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.797740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.397740 (E_RNA) where: Base-Base interactions energy: -429.447 where: short stacking energy: -167.804 Base-Backbone interact. energy: -3.517 local terms energy: -212.434203 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -42.601 flat angles C4'-P-C4' energy: -44.882 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -47.929 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: 5, replica: 7 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -767.603967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.603967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.003967 (E_RNA) where: Base-Base interactions energy: -421.112 where: short stacking energy: -166.773 Base-Backbone interact. energy: -1.434 local terms energy: -215.457400 where: bonds (distance) C4'-P energy: -48.262 bonds (distance) P-C4' energy: -41.729 flat angles C4'-P-C4' energy: -42.604 flat angles P-C4'-P energy: -34.355 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: -129.600 (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: -773.216587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.216587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.816587 (E_RNA) where: Base-Base interactions energy: -428.463 where: short stacking energy: -166.106 Base-Backbone interact. energy: -3.045 local terms energy: -210.308880 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -41.698 flat angles P-C4'-P energy: -33.189 tors. eta vs tors. theta energy: -46.324 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: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -767.061810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.061810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.661810 (E_RNA) where: Base-Base interactions energy: -422.806 where: short stacking energy: -160.654 Base-Backbone interact. energy: -2.989 local terms energy: -209.866600 where: bonds (distance) C4'-P energy: -45.630 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -41.854 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: -131.400 (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: 430 Temperature: 1.250000 Total energy: -760.243308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.243308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.643308 (E_RNA) where: Base-Base interactions energy: -421.166 where: short stacking energy: -160.695 Base-Backbone interact. energy: -3.520 local terms energy: -205.957263 where: bonds (distance) C4'-P energy: -43.765 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -45.422 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -45.597 Dist. restrs. and SS energy: -129.600 (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: 430 Temperature: 1.300000 Total energy: -756.227553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.227553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.827553 (E_RNA) where: Base-Base interactions energy: -412.506 where: short stacking energy: -161.113 Base-Backbone interact. energy: -2.953 local terms energy: -209.368445 where: bonds (distance) C4'-P energy: -45.009 bonds (distance) P-C4' energy: -39.778 flat angles C4'-P-C4' energy: -46.847 flat angles P-C4'-P energy: -33.332 tors. eta vs tors. theta energy: -44.402 Dist. restrs. and SS energy: -131.400 (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: 430 Temperature: 1.350000 Total energy: -757.323103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.323103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.123103 (E_RNA) where: Base-Base interactions energy: -412.285 where: short stacking energy: -158.442 Base-Backbone interact. energy: -3.030 local terms energy: -208.808195 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -44.423 flat angles P-C4'-P energy: -30.773 tors. eta vs tors. theta energy: -46.387 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: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -780.221788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.221788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.821788 (E_RNA) where: Base-Base interactions energy: -430.010 where: short stacking energy: -165.891 Base-Backbone interact. energy: -2.871 local terms energy: -215.940244 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -43.867 flat angles C4'-P-C4' energy: -44.233 flat angles P-C4'-P energy: -32.984 tors. eta vs tors. theta energy: -47.691 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: 2, replica: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -775.209001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.209001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.809001 (E_RNA) where: Base-Base interactions energy: -425.133 where: short stacking energy: -162.911 Base-Backbone interact. energy: -2.633 local terms energy: -216.043216 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -46.834 flat angles P-C4'-P energy: -35.397 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: 3, replica: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -774.175704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.175704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.575704 (E_RNA) where: Base-Base interactions energy: -427.763 where: short stacking energy: -160.085 Base-Backbone interact. energy: -3.834 local terms energy: -212.978432 where: bonds (distance) C4'-P energy: -45.666 bonds (distance) P-C4' energy: -43.137 flat angles C4'-P-C4' energy: -42.003 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -48.976 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: 4, replica: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -781.116534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.116534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.716534 (E_RNA) where: Base-Base interactions energy: -434.389 where: short stacking energy: -165.118 Base-Backbone interact. energy: -2.924 local terms energy: -212.403501 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -44.445 flat angles P-C4'-P energy: -31.555 tors. eta vs tors. theta energy: -47.687 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: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -771.453322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.453322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.053322 (E_RNA) where: Base-Base interactions energy: -430.291 where: short stacking energy: -167.252 Base-Backbone interact. energy: -2.978 local terms energy: -206.784292 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -43.804 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: -131.400 (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: 431 Temperature: 1.150000 Total energy: -763.717325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.717325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.517325 (E_RNA) where: Base-Base interactions energy: -416.844 where: short stacking energy: -154.920 Base-Backbone interact. energy: -3.556 local terms energy: -210.117484 where: bonds (distance) C4'-P energy: -46.175 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -39.753 flat angles P-C4'-P energy: -34.139 tors. eta vs tors. theta energy: -45.759 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: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -762.269639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.269639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.869639 (E_RNA) where: Base-Base interactions energy: -414.659 where: short stacking energy: -152.899 Base-Backbone interact. energy: -3.912 local terms energy: -212.298636 where: bonds (distance) C4'-P energy: -47.235 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -43.163 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -47.627 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: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -755.009266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.009266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.609266 (E_RNA) where: Base-Base interactions energy: -416.811 where: short stacking energy: -164.099 Base-Backbone interact. energy: -2.614 local terms energy: -204.184812 where: bonds (distance) C4'-P energy: -45.747 bonds (distance) P-C4' energy: -41.704 flat angles C4'-P-C4' energy: -42.182 flat angles P-C4'-P energy: -29.032 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: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -742.771077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.771077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.971077 (E_RNA) where: Base-Base interactions energy: -412.443 where: short stacking energy: -164.902 Base-Backbone interact. energy: -0.013 local terms energy: -202.514524 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -32.034 tors. eta vs tors. theta energy: -43.230 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: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -748.937964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.937964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.537964 (E_RNA) where: Base-Base interactions energy: -414.154 where: short stacking energy: -159.942 Base-Backbone interact. energy: -3.029 local terms energy: -200.355064 where: bonds (distance) C4'-P energy: -39.687 bonds (distance) P-C4' energy: -41.885 flat angles C4'-P-C4' energy: -44.465 flat angles P-C4'-P energy: -30.959 tors. eta vs tors. theta energy: -43.358 Dist. restrs. and SS energy: -131.400 (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: 432 Temperature: 0.900000 Total energy: -767.457153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.457153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.057153 (E_RNA) where: Base-Base interactions energy: -425.926 where: short stacking energy: -162.732 Base-Backbone interact. energy: -3.391 local terms energy: -206.739620 where: bonds (distance) C4'-P energy: -45.637 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -43.083 flat angles P-C4'-P energy: -31.115 tors. eta vs tors. theta energy: -43.747 Dist. restrs. and SS energy: -131.400 (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: 432 Temperature: 0.950000 Total energy: -778.978703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.978703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.778703 (E_RNA) where: Base-Base interactions energy: -430.297 where: short stacking energy: -168.409 Base-Backbone interact. energy: -2.968 local terms energy: -212.514143 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -42.333 flat angles C4'-P-C4' energy: -43.594 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -49.143 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: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -782.577201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.577201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.177201 (E_RNA) where: Base-Base interactions energy: -431.302 where: short stacking energy: -166.210 Base-Backbone interact. energy: -3.604 local terms energy: -216.271105 where: bonds (distance) C4'-P energy: -47.848 bonds (distance) P-C4' energy: -43.759 flat angles C4'-P-C4' energy: -44.018 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -47.129 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: 4, replica: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -764.334357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.334357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.134357 (E_RNA) where: Base-Base interactions energy: -417.063 where: short stacking energy: -161.958 Base-Backbone interact. energy: -3.059 local terms energy: -211.012418 where: bonds (distance) C4'-P energy: -47.169 bonds (distance) P-C4' energy: -39.762 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -33.995 tors. eta vs tors. theta energy: -51.999 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: 5, replica: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -771.568835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.568835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.168835 (E_RNA) where: Base-Base interactions energy: -426.443 where: short stacking energy: -161.422 Base-Backbone interact. energy: -3.210 local terms energy: -210.515979 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -40.815 flat angles P-C4'-P energy: -33.064 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: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -760.893419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.893419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.293419 (E_RNA) where: Base-Base interactions energy: -420.935 where: short stacking energy: -161.375 Base-Backbone interact. energy: -2.809 local terms energy: -207.549031 where: bonds (distance) C4'-P energy: -42.329 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -43.221 flat angles P-C4'-P energy: -34.231 tors. eta vs tors. theta energy: -45.992 Dist. restrs. and SS energy: -129.600 (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: 432 Temperature: 1.200000 Total energy: -749.099103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.099103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.299103 (E_RNA) where: Base-Base interactions energy: -414.384 where: short stacking energy: -162.312 Base-Backbone interact. energy: -3.625 local terms energy: -203.290055 where: bonds (distance) C4'-P energy: -42.934 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -42.746 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -47.559 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: 8, replica: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -752.824981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.824981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.424981 (E_RNA) where: Base-Base interactions energy: -409.772 where: short stacking energy: -162.023 Base-Backbone interact. energy: -2.906 local terms energy: -208.746566 where: bonds (distance) C4'-P energy: -45.210 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -42.712 flat angles P-C4'-P energy: -32.616 tors. eta vs tors. theta energy: -45.314 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: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -741.777754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.777754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.577754 (E_RNA) where: Base-Base interactions energy: -397.076 where: short stacking energy: -156.446 Base-Backbone interact. energy: -3.800 local terms energy: -207.701290 where: bonds (distance) C4'-P energy: -46.404 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -44.040 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -44.858 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: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -745.022684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.022684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.622684 (E_RNA) where: Base-Base interactions energy: -406.467 where: short stacking energy: -154.219 Base-Backbone interact. energy: -3.714 local terms energy: -203.441974 where: bonds (distance) C4'-P energy: -41.173 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -40.560 flat angles P-C4'-P energy: -31.538 tors. eta vs tors. theta energy: -47.045 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: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -779.178363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.178363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.778363 (E_RNA) where: Base-Base interactions energy: -431.296 where: short stacking energy: -165.188 Base-Backbone interact. energy: -2.932 local terms energy: -213.549809 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -42.206 flat angles P-C4'-P energy: -35.095 tors. eta vs tors. theta energy: -46.997 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: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -780.983230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.983230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.583230 (E_RNA) where: Base-Base interactions energy: -434.869 where: short stacking energy: -168.771 Base-Backbone interact. energy: -2.383 local terms energy: -212.331131 where: bonds (distance) C4'-P energy: -47.649 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -38.714 flat angles P-C4'-P energy: -33.555 tors. eta vs tors. theta energy: -48.089 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: 3, replica: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -775.590045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.590045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.390045 (E_RNA) where: Base-Base interactions energy: -425.396 where: short stacking energy: -157.812 Base-Backbone interact. energy: -3.031 local terms energy: -213.963354 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -46.237 flat angles P-C4'-P energy: -34.909 tors. eta vs tors. theta energy: -45.203 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: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -774.951234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.951234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.551234 (E_RNA) where: Base-Base interactions energy: -425.223 where: short stacking energy: -164.587 Base-Backbone interact. energy: -3.071 local terms energy: -215.257199 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -44.603 flat angles P-C4'-P energy: -33.286 tors. eta vs tors. theta energy: -45.457 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: 5, replica: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -769.796892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.796892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.996892 (E_RNA) where: Base-Base interactions energy: -436.085 where: short stacking energy: -160.514 Base-Backbone interact. energy: -3.199 local terms energy: -202.712602 where: bonds (distance) C4'-P energy: -46.627 bonds (distance) P-C4' energy: -40.599 flat angles C4'-P-C4' energy: -40.342 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -44.510 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: 6, replica: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -760.539197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.539197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.339197 (E_RNA) where: Base-Base interactions energy: -408.659 where: short stacking energy: -154.442 Base-Backbone interact. energy: -3.077 local terms energy: -215.603908 where: bonds (distance) C4'-P energy: -46.768 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -44.695 flat angles P-C4'-P energy: -35.709 tors. eta vs tors. theta energy: -46.454 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: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -759.735317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.735317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.535317 (E_RNA) where: Base-Base interactions energy: -410.859 where: short stacking energy: -159.515 Base-Backbone interact. energy: -3.351 local terms energy: -212.325651 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -43.667 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -46.409 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: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -743.333290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.333290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.933290 (E_RNA) where: Base-Base interactions energy: -400.934 where: short stacking energy: -154.952 Base-Backbone interact. energy: -3.095 local terms energy: -207.904730 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -44.037 Dist. restrs. and SS energy: -131.400 (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: 433 Temperature: 1.300000 Total energy: -757.735648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.735648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.935648 (E_RNA) where: Base-Base interactions energy: -414.969 where: short stacking energy: -159.924 Base-Backbone interact. energy: -3.092 local terms energy: -211.874475 where: bonds (distance) C4'-P energy: -47.636 bonds (distance) P-C4' energy: -37.072 flat angles C4'-P-C4' energy: -44.075 flat angles P-C4'-P energy: -36.913 tors. eta vs tors. theta energy: -46.178 Dist. restrs. and SS energy: -127.800 (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: 433 Temperature: 1.350000 Total energy: -736.959131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.959131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.159131 (E_RNA) where: Base-Base interactions energy: -401.975 where: short stacking energy: -152.095 Base-Backbone interact. energy: -3.346 local terms energy: -203.837456 where: bonds (distance) C4'-P energy: -41.705 bonds (distance) P-C4' energy: -41.786 flat angles C4'-P-C4' energy: -43.671 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -44.809 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: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -782.270064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.270064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.070064 (E_RNA) where: Base-Base interactions energy: -429.316 where: short stacking energy: -163.783 Base-Backbone interact. energy: -3.316 local terms energy: -216.438411 where: bonds (distance) C4'-P energy: -47.625 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -44.542 flat angles P-C4'-P energy: -30.907 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: 2, replica: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -778.168039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.168039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.968039 (E_RNA) where: Base-Base interactions energy: -426.575 where: short stacking energy: -162.187 Base-Backbone interact. energy: -2.922 local terms energy: -215.470962 where: bonds (distance) C4'-P energy: -45.052 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -44.674 flat angles P-C4'-P energy: -35.780 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: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -775.730213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.730213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.530213 (E_RNA) where: Base-Base interactions energy: -426.535 where: short stacking energy: -166.229 Base-Backbone interact. energy: -2.976 local terms energy: -213.019719 where: bonds (distance) C4'-P energy: -46.943 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -50.256 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: 4, replica: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -774.885614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.885614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.485614 (E_RNA) where: Base-Base interactions energy: -433.461 where: short stacking energy: -163.141 Base-Backbone interact. energy: -3.163 local terms energy: -206.861719 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -41.671 flat angles C4'-P-C4' energy: -45.685 flat angles P-C4'-P energy: -31.556 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: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -773.575333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.575333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.375333 (E_RNA) where: Base-Base interactions energy: -440.002 where: short stacking energy: -164.156 Base-Backbone interact. energy: -3.272 local terms energy: -206.101116 where: bonds (distance) C4'-P energy: -43.171 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -29.872 tors. eta vs tors. theta energy: -46.521 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -755.295258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.295258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.295258 (E_RNA) where: Base-Base interactions energy: -422.096 where: short stacking energy: -159.201 Base-Backbone interact. energy: -3.243 local terms energy: -203.956173 where: bonds (distance) C4'-P energy: -39.582 bonds (distance) P-C4' energy: -43.887 flat angles C4'-P-C4' energy: -42.932 flat angles P-C4'-P energy: -33.228 tors. eta vs tors. theta energy: -44.327 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -765.836566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.836566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.636566 (E_RNA) where: Base-Base interactions energy: -412.513 where: short stacking energy: -160.244 Base-Backbone interact. energy: -3.681 local terms energy: -216.442977 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -39.649 flat angles C4'-P-C4' energy: -47.472 flat angles P-C4'-P energy: -35.958 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: -133.200 (S_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: 434 Temperature: 1.250000 Total energy: -762.062476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.062476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.662476 (E_RNA) where: Base-Base interactions energy: -416.851 where: short stacking energy: -158.070 Base-Backbone interact. energy: -3.208 local terms energy: -210.603267 where: bonds (distance) C4'-P energy: -46.548 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -44.115 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: -44.743 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: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -757.762036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.762036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.362036 (E_RNA) where: Base-Base interactions energy: -420.969 where: short stacking energy: -164.690 Base-Backbone interact. energy: -3.381 local terms energy: -202.011802 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -44.566 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: 10, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -759.279764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.279764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.879764 (E_RNA) where: Base-Base interactions energy: -421.917 where: short stacking energy: -163.573 Base-Backbone interact. energy: -3.289 local terms energy: -202.673162 where: bonds (distance) C4'-P energy: -40.777 bonds (distance) P-C4' energy: -41.925 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -33.509 tors. eta vs tors. theta energy: -44.413 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: 1, replica: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -778.250924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.250924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.850924 (E_RNA) where: Base-Base interactions energy: -434.511 where: short stacking energy: -168.243 Base-Backbone interact. energy: -3.203 local terms energy: -209.136953 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -40.814 flat angles C4'-P-C4' energy: -41.227 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -48.775 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: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -783.764247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.764247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.364247 (E_RNA) where: Base-Base interactions energy: -436.223 where: short stacking energy: -165.794 Base-Backbone interact. energy: -3.569 local terms energy: -212.572760 where: bonds (distance) C4'-P energy: -42.328 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -43.852 flat angles P-C4'-P energy: -35.274 tors. eta vs tors. theta energy: -47.701 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: 3, replica: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -778.321341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.321341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.921341 (E_RNA) where: Base-Base interactions energy: -431.797 where: short stacking energy: -165.117 Base-Backbone interact. energy: -3.033 local terms energy: -212.091391 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -42.512 flat angles P-C4'-P energy: -33.549 tors. eta vs tors. theta energy: -47.742 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: 4, replica: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -773.160496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.160496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.360496 (E_RNA) where: Base-Base interactions energy: -425.493 where: short stacking energy: -169.397 Base-Backbone interact. energy: -2.964 local terms energy: -216.903734 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -43.149 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: -127.800 (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: 435 Temperature: 1.100000 Total energy: -777.911662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.911662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.311662 (E_RNA) where: Base-Base interactions energy: -435.923 where: short stacking energy: -170.249 Base-Backbone interact. energy: -3.002 local terms energy: -209.387029 where: bonds (distance) C4'-P energy: -43.282 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -43.089 flat angles P-C4'-P energy: -31.980 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: -129.600 (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: 435 Temperature: 1.150000 Total energy: -766.234728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.234728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.034728 (E_RNA) where: Base-Base interactions energy: -421.370 where: short stacking energy: -160.922 Base-Backbone interact. energy: -3.057 local terms energy: -208.608053 where: bonds (distance) C4'-P energy: -42.065 bonds (distance) P-C4' energy: -43.626 flat angles C4'-P-C4' energy: -41.471 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -47.180 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: 10 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -762.244758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.244758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.844758 (E_RNA) where: Base-Base interactions energy: -421.049 where: short stacking energy: -166.591 Base-Backbone interact. energy: -3.158 local terms energy: -206.637927 where: bonds (distance) C4'-P energy: -46.189 bonds (distance) P-C4' energy: -39.359 flat angles C4'-P-C4' energy: -46.513 flat angles P-C4'-P energy: -31.857 tors. eta vs tors. theta energy: -42.721 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: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -753.865179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.865179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.065179 (E_RNA) where: Base-Base interactions energy: -409.230 where: short stacking energy: -161.041 Base-Backbone interact. energy: -3.143 local terms energy: -213.691443 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -42.477 flat angles C4'-P-C4' energy: -44.152 flat angles P-C4'-P energy: -33.089 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: -127.800 (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: 435 Temperature: 1.300000 Total energy: -758.422831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.422831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.022831 (E_RNA) where: Base-Base interactions energy: -420.880 where: short stacking energy: -158.021 Base-Backbone interact. energy: -3.035 local terms energy: -203.108086 where: bonds (distance) C4'-P energy: -42.686 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -46.378 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -44.955 Dist. restrs. and SS energy: -131.400 (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: 435 Temperature: 1.350000 Total energy: -756.131243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.131243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.731243 (E_RNA) where: Base-Base interactions energy: -416.649 where: short stacking energy: -153.710 Base-Backbone interact. energy: -2.917 local terms energy: -205.165548 where: bonds (distance) C4'-P energy: -44.609 bonds (distance) P-C4' energy: -41.176 flat angles C4'-P-C4' energy: -42.290 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -46.389 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: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -779.641493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.641493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.241493 (E_RNA) where: Base-Base interactions energy: -425.471 where: short stacking energy: -173.386 Base-Backbone interact. energy: -5.229 local terms energy: -217.541704 where: bonds (distance) C4'-P energy: -47.501 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -42.724 flat angles P-C4'-P energy: -34.639 tors. eta vs tors. theta energy: -49.105 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: 2, replica: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -776.808743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.808743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.408743 (E_RNA) where: Base-Base interactions energy: -430.839 where: short stacking energy: -162.273 Base-Backbone interact. energy: -3.065 local terms energy: -211.505525 where: bonds (distance) C4'-P energy: -46.316 bonds (distance) P-C4' energy: -43.354 flat angles C4'-P-C4' energy: -43.297 flat angles P-C4'-P energy: -33.987 tors. eta vs tors. theta energy: -44.551 Dist. restrs. and SS energy: -131.400 (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: 436 Temperature: 1.000000 Total energy: -764.848696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.848696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.448696 (E_RNA) where: Base-Base interactions energy: -424.166 where: short stacking energy: -164.740 Base-Backbone interact. energy: -2.641 local terms energy: -206.642004 where: bonds (distance) C4'-P energy: -45.915 bonds (distance) P-C4' energy: -43.541 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -29.205 tors. eta vs tors. theta energy: -45.328 Dist. restrs. and SS energy: -131.400 (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: 436 Temperature: 1.050000 Total energy: -769.812034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.812034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.812034 (E_RNA) where: Base-Base interactions energy: -426.624 where: short stacking energy: -161.864 Base-Backbone interact. energy: -2.947 local terms energy: -214.240617 where: bonds (distance) C4'-P energy: -47.148 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -42.440 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -785.972216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.972216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.572216 (E_RNA) where: Base-Base interactions energy: -433.662 where: short stacking energy: -169.221 Base-Backbone interact. energy: -3.161 local terms energy: -217.749041 where: bonds (distance) C4'-P energy: -43.435 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -44.836 flat angles P-C4'-P energy: -34.962 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: -131.400 (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: 436 Temperature: 1.150000 Total energy: -759.682746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.682746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.482746 (E_RNA) where: Base-Base interactions energy: -420.438 where: short stacking energy: -162.968 Base-Backbone interact. energy: -3.373 local terms energy: -211.672296 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -45.316 flat angles P-C4'-P energy: -31.499 tors. eta vs tors. theta energy: -44.495 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -753.625553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.625553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.625553 (E_RNA) where: Base-Base interactions energy: -416.138 where: short stacking energy: -168.774 Base-Backbone interact. energy: -3.149 local terms energy: -208.339122 where: bonds (distance) C4'-P energy: -44.114 bonds (distance) P-C4' energy: -40.568 flat angles C4'-P-C4' energy: -45.822 flat angles P-C4'-P energy: -31.960 tors. eta vs tors. theta energy: -45.874 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -756.885033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.885033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.685033 (E_RNA) where: Base-Base interactions energy: -414.201 where: short stacking energy: -153.493 Base-Backbone interact. energy: -2.963 local terms energy: -206.521526 where: bonds (distance) C4'-P energy: -44.419 bonds (distance) P-C4' energy: -39.344 flat angles C4'-P-C4' energy: -43.916 flat angles P-C4'-P energy: -32.610 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: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -751.454393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.454393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.254393 (E_RNA) where: Base-Base interactions energy: -408.983 where: short stacking energy: -162.384 Base-Backbone interact. energy: -2.898 local terms energy: -206.372892 where: bonds (distance) C4'-P energy: -41.452 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -44.222 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -44.673 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: 10, replica: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -754.243837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.243837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.843837 (E_RNA) where: Base-Base interactions energy: -410.608 where: short stacking energy: -158.625 Base-Backbone interact. energy: -3.044 local terms energy: -209.191730 where: bonds (distance) C4'-P energy: -46.757 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -43.084 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -44.383 Dist. restrs. and SS energy: -131.400 (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: 437 Temperature: 0.900000 Total energy: -796.612693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.612693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.212693 (E_RNA) where: Base-Base interactions energy: -442.824 where: short stacking energy: -175.386 Base-Backbone interact. energy: -2.931 local terms energy: -219.458516 where: bonds (distance) C4'-P energy: -48.010 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -42.891 flat angles P-C4'-P energy: -34.079 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: -131.400 (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: 437 Temperature: 0.950000 Total energy: -775.929430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.929430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.529430 (E_RNA) where: Base-Base interactions energy: -433.636 where: short stacking energy: -164.455 Base-Backbone interact. energy: -2.977 local terms energy: -207.916692 where: bonds (distance) C4'-P energy: -44.984 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -38.740 flat angles P-C4'-P energy: -31.636 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: -131.400 (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: 437 Temperature: 1.000000 Total energy: -779.407005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.407005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.007005 (E_RNA) where: Base-Base interactions energy: -434.597 where: short stacking energy: -165.083 Base-Backbone interact. energy: -3.343 local terms energy: -210.067416 where: bonds (distance) C4'-P energy: -48.312 bonds (distance) P-C4' energy: -45.412 flat angles C4'-P-C4' energy: -39.263 flat angles P-C4'-P energy: -31.699 tors. eta vs tors. theta energy: -45.381 Dist. restrs. and SS energy: -131.400 (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: 437 Temperature: 1.050000 Total energy: -774.558968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.558968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.558968 (E_RNA) where: Base-Base interactions energy: -434.920 where: short stacking energy: -169.412 Base-Backbone interact. energy: -1.908 local terms energy: -211.731784 where: bonds (distance) C4'-P energy: -44.850 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -43.090 flat angles P-C4'-P energy: -33.014 tors. eta vs tors. theta energy: -48.380 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: 5, replica: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -778.409465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.409465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.009465 (E_RNA) where: Base-Base interactions energy: -435.726 where: short stacking energy: -172.335 Base-Backbone interact. energy: -2.928 local terms energy: -208.355990 where: bonds (distance) C4'-P energy: -43.324 bonds (distance) P-C4' energy: -40.220 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -34.645 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: -131.400 (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: 437 Temperature: 1.150000 Total energy: -762.555617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.555617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.355617 (E_RNA) where: Base-Base interactions energy: -411.800 where: short stacking energy: -162.692 Base-Backbone interact. energy: -2.711 local terms energy: -214.844669 where: bonds (distance) C4'-P energy: -46.286 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -44.359 flat angles P-C4'-P energy: -33.855 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: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -762.403490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.403490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.003490 (E_RNA) where: Base-Base interactions energy: -416.629 where: short stacking energy: -162.691 Base-Backbone interact. energy: -3.173 local terms energy: -211.201750 where: bonds (distance) C4'-P energy: -41.991 bonds (distance) P-C4' energy: -40.959 flat angles C4'-P-C4' energy: -42.951 flat angles P-C4'-P energy: -35.244 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: -131.400 (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: 437 Temperature: 1.250000 Total energy: -757.976381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.976381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.976381 (E_RNA) where: Base-Base interactions energy: -419.695 where: short stacking energy: -154.475 Base-Backbone interact. energy: -2.975 local terms energy: -209.306649 where: bonds (distance) C4'-P energy: -41.645 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -41.913 flat angles P-C4'-P energy: -33.236 tors. eta vs tors. theta energy: -47.561 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -742.497304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.497304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.897304 (E_RNA) where: Base-Base interactions energy: -403.787 where: short stacking energy: -153.745 Base-Backbone interact. energy: -3.319 local terms energy: -205.790709 where: bonds (distance) C4'-P energy: -43.691 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -42.920 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -45.405 Dist. restrs. and SS energy: -129.600 (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: 437 Temperature: 1.350000 Total energy: -752.684597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.684597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.884597 (E_RNA) where: Base-Base interactions energy: -413.617 where: short stacking energy: -157.463 Base-Backbone interact. energy: -3.549 local terms energy: -207.718348 where: bonds (distance) C4'-P energy: -45.799 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -42.916 flat angles P-C4'-P energy: -34.285 tors. eta vs tors. theta energy: -45.554 Dist. restrs. and SS energy: -127.800 (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: 438 Temperature: 0.900000 Total energy: -773.776627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.776627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.576627 (E_RNA) where: Base-Base interactions energy: -422.801 where: short stacking energy: -165.663 Base-Backbone interact. energy: -3.686 local terms energy: -214.089564 where: bonds (distance) C4'-P energy: -45.107 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -45.243 flat angles P-C4'-P energy: -32.226 tors. eta vs tors. theta energy: -46.513 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: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -790.226702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.226702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.826702 (E_RNA) where: Base-Base interactions energy: -435.090 where: short stacking energy: -170.888 Base-Backbone interact. energy: -2.945 local terms energy: -220.791025 where: bonds (distance) C4'-P energy: -47.583 bonds (distance) P-C4' energy: -44.449 flat angles C4'-P-C4' energy: -44.194 flat angles P-C4'-P energy: -34.692 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: -131.400 (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: 438 Temperature: 1.000000 Total energy: -775.417131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.417131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.417131 (E_RNA) where: Base-Base interactions energy: -440.713 where: short stacking energy: -171.943 Base-Backbone interact. energy: -3.267 local terms energy: -205.436499 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -39.949 flat angles C4'-P-C4' energy: -45.072 flat angles P-C4'-P energy: -32.766 tors. eta vs tors. theta energy: -45.063 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -769.638916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.638916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.238916 (E_RNA) where: Base-Base interactions energy: -422.924 where: short stacking energy: -161.105 Base-Backbone interact. energy: -2.951 local terms energy: -212.363872 where: bonds (distance) C4'-P energy: -47.485 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -42.389 flat angles P-C4'-P energy: -31.563 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: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -768.336474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.336474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.936474 (E_RNA) where: Base-Base interactions energy: -422.632 where: short stacking energy: -155.119 Base-Backbone interact. energy: -3.475 local terms energy: -210.829657 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -33.067 tors. eta vs tors. theta energy: -46.743 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: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -756.242031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.242031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.842031 (E_RNA) where: Base-Base interactions energy: -411.313 where: short stacking energy: -160.648 Base-Backbone interact. energy: -2.930 local terms energy: -210.599144 where: bonds (distance) C4'-P energy: -44.837 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -45.234 flat angles P-C4'-P energy: -33.860 tors. eta vs tors. theta energy: -46.150 Dist. restrs. and SS energy: -131.400 (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: 438 Temperature: 1.200000 Total energy: -742.490807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.490807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.490807 (E_RNA) where: Base-Base interactions energy: -402.703 where: short stacking energy: -154.314 Base-Backbone interact. energy: -3.663 local terms energy: -210.124561 where: bonds (distance) C4'-P energy: -43.849 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -45.197 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -42.733 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -753.876962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.876962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.676962 (E_RNA) where: Base-Base interactions energy: -411.592 where: short stacking energy: -161.646 Base-Backbone interact. energy: -1.844 local terms energy: -207.241015 where: bonds (distance) C4'-P energy: -43.829 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -41.206 flat angles P-C4'-P energy: -32.083 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: 9, replica: 8 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -748.564096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.564096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.364096 (E_RNA) where: Base-Base interactions energy: -413.814 where: short stacking energy: -162.469 Base-Backbone interact. energy: -2.987 local terms energy: -207.563235 where: bonds (distance) C4'-P energy: -44.151 bonds (distance) P-C4' energy: -41.592 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -45.019 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -752.277216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.277216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.877216 (E_RNA) where: Base-Base interactions energy: -410.348 where: short stacking energy: -155.386 Base-Backbone interact. energy: -3.010 local terms energy: -207.518978 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -43.813 flat angles P-C4'-P energy: -32.906 tors. eta vs tors. theta energy: -45.800 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: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -773.619374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.619374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.219374 (E_RNA) where: Base-Base interactions energy: -423.543 where: short stacking energy: -164.176 Base-Backbone interact. energy: -4.526 local terms energy: -214.150287 where: bonds (distance) C4'-P energy: -46.900 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -45.187 flat angles P-C4'-P energy: -31.926 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: 2, replica: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -784.664895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.664895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.664895 (E_RNA) where: Base-Base interactions energy: -437.624 where: short stacking energy: -165.895 Base-Backbone interact. energy: -3.076 local terms energy: -217.965107 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -45.590 flat angles P-C4'-P energy: -35.592 tors. eta vs tors. theta energy: -47.036 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -787.329711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.329711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.929711 (E_RNA) where: Base-Base interactions energy: -435.667 where: short stacking energy: -173.619 Base-Backbone interact. energy: -2.395 local terms energy: -217.867575 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -44.005 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -50.827 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: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -773.358725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.358725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.958725 (E_RNA) where: Base-Base interactions energy: -419.153 where: short stacking energy: -160.404 Base-Backbone interact. energy: -3.014 local terms energy: -219.792244 where: bonds (distance) C4'-P energy: -47.575 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -46.748 flat angles P-C4'-P energy: -36.325 tors. eta vs tors. theta energy: -46.167 Dist. restrs. and SS energy: -131.400 (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: 439 Temperature: 1.100000 Total energy: -767.086813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.086813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.086813 (E_RNA) where: Base-Base interactions energy: -423.431 where: short stacking energy: -158.063 Base-Backbone interact. energy: -3.194 local terms energy: -214.461745 where: bonds (distance) C4'-P energy: -44.170 bonds (distance) P-C4' energy: -43.673 flat angles C4'-P-C4' energy: -46.135 flat angles P-C4'-P energy: -35.101 tors. eta vs tors. theta energy: -45.383 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -768.716169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.716169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.316169 (E_RNA) where: Base-Base interactions energy: -425.965 where: short stacking energy: -165.393 Base-Backbone interact. energy: -3.511 local terms energy: -207.840376 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -39.549 flat angles P-C4'-P energy: -30.340 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: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -768.701834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.701834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.501834 (E_RNA) where: Base-Base interactions energy: -429.165 where: short stacking energy: -171.140 Base-Backbone interact. energy: -3.589 local terms energy: -211.748565 where: bonds (distance) C4'-P energy: -45.125 bonds (distance) P-C4' energy: -42.953 flat angles C4'-P-C4' energy: -40.979 flat angles P-C4'-P energy: -36.353 tors. eta vs tors. theta energy: -46.339 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -770.134568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.134568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.134568 (E_RNA) where: Base-Base interactions energy: -428.818 where: short stacking energy: -162.066 Base-Backbone interact. energy: -1.661 local terms energy: -213.655850 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -47.202 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: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -755.600582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.600582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.000582 (E_RNA) where: Base-Base interactions energy: -410.355 where: short stacking energy: -159.216 Base-Backbone interact. energy: -2.945 local terms energy: -212.701302 where: bonds (distance) C4'-P energy: -46.644 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -45.187 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -44.860 Dist. restrs. and SS energy: -129.600 (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: 439 Temperature: 1.350000 Total energy: -762.096734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.096734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.496734 (E_RNA) where: Base-Base interactions energy: -417.271 where: short stacking energy: -159.984 Base-Backbone interact. energy: -2.929 local terms energy: -212.297070 where: bonds (distance) C4'-P energy: -45.045 bonds (distance) P-C4' energy: -41.527 flat angles C4'-P-C4' energy: -46.869 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: -129.600 (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: 440 Temperature: 0.900000 Total energy: -784.377743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.377743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.177743 (E_RNA) where: Base-Base interactions energy: -433.672 where: short stacking energy: -167.004 Base-Backbone interact. energy: -3.140 local terms energy: -214.365420 where: bonds (distance) C4'-P energy: -46.536 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -46.303 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -775.846710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.846710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.646710 (E_RNA) where: Base-Base interactions energy: -428.198 where: short stacking energy: -162.381 Base-Backbone interact. energy: -2.879 local terms energy: -211.569306 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -44.377 flat angles P-C4'-P energy: -29.894 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: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -778.359549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.359549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.959549 (E_RNA) where: Base-Base interactions energy: -438.304 where: short stacking energy: -167.268 Base-Backbone interact. energy: -2.933 local terms energy: -205.722558 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -40.338 flat angles C4'-P-C4' energy: -42.576 flat angles P-C4'-P energy: -33.316 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: 4, replica: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -774.095964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.095964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.895964 (E_RNA) where: Base-Base interactions energy: -430.840 where: short stacking energy: -171.228 Base-Backbone interact. energy: -2.956 local terms energy: -207.100424 where: bonds (distance) C4'-P energy: -44.371 bonds (distance) P-C4' energy: -36.447 flat angles C4'-P-C4' energy: -45.022 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -48.172 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: 5, replica: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -766.399866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.399866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.399866 (E_RNA) where: Base-Base interactions energy: -430.059 where: short stacking energy: -166.002 Base-Backbone interact. energy: -2.461 local terms energy: -207.879669 where: bonds (distance) C4'-P energy: -47.964 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -31.347 tors. eta vs tors. theta energy: -42.926 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -771.533194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.533194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.533194 (E_RNA) where: Base-Base interactions energy: -431.959 where: short stacking energy: -162.323 Base-Backbone interact. energy: -3.637 local terms energy: -209.937585 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -42.032 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -46.559 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -756.588670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.588670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.788670 (E_RNA) where: Base-Base interactions energy: -427.207 where: short stacking energy: -165.750 Base-Backbone interact. energy: -2.641 local terms energy: -198.940641 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -44.087 flat angles P-C4'-P energy: -30.034 tors. eta vs tors. theta energy: -44.604 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: 8, replica: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -768.475757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.475757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.075757 (E_RNA) where: Base-Base interactions energy: -421.941 where: short stacking energy: -165.293 Base-Backbone interact. energy: -2.451 local terms energy: -212.683992 where: bonds (distance) C4'-P energy: -45.287 bonds (distance) P-C4' energy: -42.967 flat angles C4'-P-C4' energy: -43.938 flat angles P-C4'-P energy: -34.067 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: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -762.796274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.796274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.396274 (E_RNA) where: Base-Base interactions energy: -418.069 where: short stacking energy: -158.681 Base-Backbone interact. energy: -1.867 local terms energy: -211.460570 where: bonds (distance) C4'-P energy: -47.247 bonds (distance) P-C4' energy: -44.694 flat angles C4'-P-C4' energy: -38.394 flat angles P-C4'-P energy: -36.213 tors. eta vs tors. theta energy: -44.914 Dist. restrs. and SS energy: -131.400 (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: 440 Temperature: 1.350000 Total energy: -767.546791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.546791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.146791 (E_RNA) where: Base-Base interactions energy: -429.721 where: short stacking energy: -167.054 Base-Backbone interact. energy: -2.963 local terms energy: -203.462983 where: bonds (distance) C4'-P energy: -42.753 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -42.854 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -44.065 Dist. restrs. and SS energy: -131.400 (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: 441 Temperature: 0.900000 Total energy: -785.113900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.113900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.113900 (E_RNA) where: Base-Base interactions energy: -442.850 where: short stacking energy: -167.514 Base-Backbone interact. energy: -3.119 local terms energy: -213.145004 where: bonds (distance) C4'-P energy: -46.510 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -46.127 flat angles P-C4'-P energy: -32.374 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -779.381824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.381824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.981824 (E_RNA) where: Base-Base interactions energy: -432.984 where: short stacking energy: -169.525 Base-Backbone interact. energy: -2.927 local terms energy: -212.070751 where: bonds (distance) C4'-P energy: -47.309 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -43.823 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -46.648 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: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -775.608604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.608604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.208604 (E_RNA) where: Base-Base interactions energy: -426.177 where: short stacking energy: -164.923 Base-Backbone interact. energy: -2.351 local terms energy: -215.680912 where: bonds (distance) C4'-P energy: -45.915 bonds (distance) P-C4' energy: -44.478 flat angles C4'-P-C4' energy: -40.856 flat angles P-C4'-P energy: -35.210 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: -131.400 (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: 441 Temperature: 1.050000 Total energy: -779.800003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.800003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.800003 (E_RNA) where: Base-Base interactions energy: -431.147 where: short stacking energy: -168.033 Base-Backbone interact. energy: -3.292 local terms energy: -219.360415 where: bonds (distance) C4'-P energy: -47.886 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -44.140 flat angles P-C4'-P energy: -33.935 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -770.344323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.344323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.544323 (E_RNA) where: Base-Base interactions energy: -432.410 where: short stacking energy: -170.456 Base-Backbone interact. energy: -3.548 local terms energy: -206.585532 where: bonds (distance) C4'-P energy: -42.130 bonds (distance) P-C4' energy: -41.805 flat angles C4'-P-C4' energy: -40.615 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: -127.800 (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: 441 Temperature: 1.150000 Total energy: -757.241243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.241243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.041243 (E_RNA) where: Base-Base interactions energy: -417.989 where: short stacking energy: -161.228 Base-Backbone interact. energy: -3.113 local terms energy: -202.939265 where: bonds (distance) C4'-P energy: -40.666 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -43.391 flat angles P-C4'-P energy: -31.221 tors. eta vs tors. theta energy: -44.574 Dist. restrs. and SS energy: -133.200 (S_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: -753.965884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.965884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.165884 (E_RNA) where: Base-Base interactions energy: -421.168 where: short stacking energy: -165.132 Base-Backbone interact. energy: -2.997 local terms energy: -202.000927 where: bonds (distance) C4'-P energy: -42.077 bonds (distance) P-C4' energy: -40.511 flat angles C4'-P-C4' energy: -42.299 flat angles P-C4'-P energy: -34.459 tors. eta vs tors. theta energy: -42.656 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: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -775.125725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.125725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.725725 (E_RNA) where: Base-Base interactions energy: -426.920 where: short stacking energy: -163.288 Base-Backbone interact. energy: -3.633 local terms energy: -213.172844 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -34.205 tors. eta vs tors. theta energy: -46.857 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: 9, replica: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -747.121363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.121363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.521363 (E_RNA) where: Base-Base interactions energy: -409.413 where: short stacking energy: -157.754 Base-Backbone interact. energy: -3.183 local terms energy: -204.925762 where: bonds (distance) C4'-P energy: -46.606 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -41.261 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -45.307 Dist. restrs. and SS energy: -129.600 (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: 441 Temperature: 1.350000 Total energy: -750.038005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.038005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.638005 (E_RNA) where: Base-Base interactions energy: -408.644 where: short stacking energy: -151.588 Base-Backbone interact. energy: -3.355 local terms energy: -206.639734 where: bonds (distance) C4'-P energy: -42.131 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -41.104 flat angles P-C4'-P energy: -33.642 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: -131.400 (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: 442 Temperature: 0.900000 Total energy: -789.464247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.464247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.064247 (E_RNA) where: Base-Base interactions energy: -439.394 where: short stacking energy: -170.740 Base-Backbone interact. energy: -2.904 local terms energy: -215.766517 where: bonds (distance) C4'-P energy: -46.706 bonds (distance) P-C4' energy: -42.232 flat angles C4'-P-C4' energy: -43.686 flat angles P-C4'-P energy: -35.065 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: 2, replica: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -782.279580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.279580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.279580 (E_RNA) where: Base-Base interactions energy: -440.472 where: short stacking energy: -170.725 Base-Backbone interact. energy: -3.093 local terms energy: -212.714343 where: bonds (distance) C4'-P energy: -45.325 bonds (distance) P-C4' energy: -42.253 flat angles C4'-P-C4' energy: -47.065 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -45.983 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -774.109820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.109820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.109820 (E_RNA) where: Base-Base interactions energy: -432.976 where: short stacking energy: -165.939 Base-Backbone interact. energy: -2.218 local terms energy: -212.915496 where: bonds (distance) C4'-P energy: -47.231 bonds (distance) P-C4' energy: -41.938 flat angles C4'-P-C4' energy: -44.272 flat angles P-C4'-P energy: -32.226 tors. eta vs tors. theta energy: -47.248 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -775.632052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.632052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.832052 (E_RNA) where: Base-Base interactions energy: -433.699 where: short stacking energy: -172.213 Base-Backbone interact. energy: -4.059 local terms energy: -210.074262 where: bonds (distance) C4'-P energy: -46.858 bonds (distance) P-C4' energy: -40.867 flat angles C4'-P-C4' energy: -41.201 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -47.687 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: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -764.039434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.039434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.039434 (E_RNA) where: Base-Base interactions energy: -428.592 where: short stacking energy: -162.780 Base-Backbone interact. energy: -2.992 local terms energy: -206.455594 where: bonds (distance) C4'-P energy: -45.489 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -44.790 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -751.095125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.095125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.495125 (E_RNA) where: Base-Base interactions energy: -412.010 where: short stacking energy: -153.781 Base-Backbone interact. energy: -2.997 local terms energy: -206.487866 where: bonds (distance) C4'-P energy: -45.026 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -45.117 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: -43.492 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: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -768.511499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.511499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.311499 (E_RNA) where: Base-Base interactions energy: -419.267 where: short stacking energy: -167.891 Base-Backbone interact. energy: -2.981 local terms energy: -213.063734 where: bonds (distance) C4'-P energy: -45.340 bonds (distance) P-C4' energy: -41.364 flat angles C4'-P-C4' energy: -42.995 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -48.694 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: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -754.281477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.281477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.081477 (E_RNA) where: Base-Base interactions energy: -418.351 where: short stacking energy: -162.161 Base-Backbone interact. energy: -3.326 local terms energy: -199.404100 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -40.878 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -45.044 Dist. restrs. and SS energy: -133.200 (S_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: 442 Temperature: 1.300000 Total energy: -749.129607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.129607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.529607 (E_RNA) where: Base-Base interactions energy: -414.910 where: short stacking energy: -158.940 Base-Backbone interact. energy: -3.012 local terms energy: -201.607870 where: bonds (distance) C4'-P energy: -40.508 bonds (distance) P-C4' energy: -39.872 flat angles C4'-P-C4' energy: -40.995 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: -129.600 (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: 442 Temperature: 1.350000 Total energy: -746.614219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.614219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.214219 (E_RNA) where: Base-Base interactions energy: -406.164 where: short stacking energy: -157.702 Base-Backbone interact. energy: -3.058 local terms energy: -205.992060 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -42.171 flat angles P-C4'-P energy: -33.254 tors. eta vs tors. theta energy: -46.266 Dist. restrs. and SS energy: -131.400 (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: 443 Temperature: 0.900000 Total energy: -793.472073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.472073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.072073 (E_RNA) where: Base-Base interactions energy: -440.051 where: short stacking energy: -173.139 Base-Backbone interact. energy: -3.757 local terms energy: -218.264117 where: bonds (distance) C4'-P energy: -48.266 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -42.812 flat angles P-C4'-P energy: -32.109 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: -131.400 (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: 443 Temperature: 0.950000 Total energy: -774.733485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.733485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.933485 (E_RNA) where: Base-Base interactions energy: -429.624 where: short stacking energy: -163.222 Base-Backbone interact. energy: -2.561 local terms energy: -214.748724 where: bonds (distance) C4'-P energy: -46.332 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -44.112 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -47.744 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: 3, replica: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -771.032634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.032634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.232634 (E_RNA) where: Base-Base interactions energy: -430.733 where: short stacking energy: -166.771 Base-Backbone interact. energy: -3.033 local terms energy: -209.467086 where: bonds (distance) C4'-P energy: -43.413 bonds (distance) P-C4' energy: -41.880 flat angles C4'-P-C4' energy: -44.369 flat angles P-C4'-P energy: -32.550 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: -127.800 (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: 443 Temperature: 1.050000 Total energy: -776.086618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.086618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.286618 (E_RNA) where: Base-Base interactions energy: -431.024 where: short stacking energy: -174.581 Base-Backbone interact. energy: -3.963 local terms energy: -213.299978 where: bonds (distance) C4'-P energy: -44.085 bonds (distance) P-C4' energy: -44.017 flat angles C4'-P-C4' energy: -45.336 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -46.337 Dist. restrs. and SS energy: -127.800 (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: 443 Temperature: 1.100000 Total energy: -757.070079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.070079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.470079 (E_RNA) where: Base-Base interactions energy: -421.941 where: short stacking energy: -156.195 Base-Backbone interact. energy: -4.371 local terms energy: -201.157996 where: bonds (distance) C4'-P energy: -43.446 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -43.686 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: 4 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -770.359476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.359476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.959476 (E_RNA) where: Base-Base interactions energy: -424.591 where: short stacking energy: -165.125 Base-Backbone interact. energy: -3.011 local terms energy: -211.357450 where: bonds (distance) C4'-P energy: -47.840 bonds (distance) P-C4' energy: -41.663 flat angles C4'-P-C4' energy: -40.571 flat angles P-C4'-P energy: -33.972 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: -131.400 (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: 443 Temperature: 1.200000 Total energy: -754.875564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.875564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.675564 (E_RNA) where: Base-Base interactions energy: -406.688 where: short stacking energy: -156.049 Base-Backbone interact. energy: -3.425 local terms energy: -211.561895 where: bonds (distance) C4'-P energy: -43.668 bonds (distance) P-C4' energy: -43.147 flat angles C4'-P-C4' energy: -44.595 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -45.575 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: 8, replica: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -756.374677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.374677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.174677 (E_RNA) where: Base-Base interactions energy: -409.973 where: short stacking energy: -160.232 Base-Backbone interact. energy: -2.953 local terms energy: -210.248380 where: bonds (distance) C4'-P energy: -43.389 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -45.312 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -48.283 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: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -750.170144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.170144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.970144 (E_RNA) where: Base-Base interactions energy: -413.169 where: short stacking energy: -164.013 Base-Backbone interact. energy: -2.918 local terms energy: -200.883519 where: bonds (distance) C4'-P energy: -46.201 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -40.901 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -45.226 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: 10, replica: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -740.672302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.672302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.072302 (E_RNA) where: Base-Base interactions energy: -409.444 where: short stacking energy: -155.318 Base-Backbone interact. energy: -2.993 local terms energy: -198.635310 where: bonds (distance) C4'-P energy: -41.520 bonds (distance) P-C4' energy: -43.541 flat angles C4'-P-C4' energy: -42.430 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -43.443 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: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -782.508109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.508109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.508109 (E_RNA) where: Base-Base interactions energy: -437.142 where: short stacking energy: -163.886 Base-Backbone interact. energy: -3.963 local terms energy: -215.402926 where: bonds (distance) C4'-P energy: -48.821 bonds (distance) P-C4' energy: -41.750 flat angles C4'-P-C4' energy: -46.798 flat angles P-C4'-P energy: -33.786 tors. eta vs tors. theta energy: -44.248 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -782.919565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.919565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.519565 (E_RNA) where: Base-Base interactions energy: -432.392 where: short stacking energy: -171.338 Base-Backbone interact. energy: -3.056 local terms energy: -216.070805 where: bonds (distance) C4'-P energy: -46.590 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -44.831 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: -131.400 (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: 444 Temperature: 1.000000 Total energy: -769.613597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.613597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.213597 (E_RNA) where: Base-Base interactions energy: -415.944 where: short stacking energy: -160.601 Base-Backbone interact. energy: -3.203 local terms energy: -219.066694 where: bonds (distance) C4'-P energy: -45.473 bonds (distance) P-C4' energy: -45.169 flat angles C4'-P-C4' energy: -45.056 flat angles P-C4'-P energy: -36.451 tors. eta vs tors. theta energy: -46.917 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: 4, replica: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -771.793346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.793346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.793346 (E_RNA) where: Base-Base interactions energy: -434.061 where: short stacking energy: -164.770 Base-Backbone interact. energy: -3.184 local terms energy: -208.548702 where: bonds (distance) C4'-P energy: -46.305 bonds (distance) P-C4' energy: -43.527 flat angles C4'-P-C4' energy: -43.036 flat angles P-C4'-P energy: -30.180 tors. eta vs tors. theta energy: -45.501 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -772.730557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.730557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.330557 (E_RNA) where: Base-Base interactions energy: -426.985 where: short stacking energy: -162.443 Base-Backbone interact. energy: -3.119 local terms energy: -211.225692 where: bonds (distance) C4'-P energy: -46.875 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -42.908 flat angles P-C4'-P energy: -32.909 tors. eta vs tors. theta energy: -45.925 Dist. restrs. and SS energy: -131.400 (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: 444 Temperature: 1.150000 Total energy: -763.645656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.645656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.245656 (E_RNA) where: Base-Base interactions energy: -420.511 where: short stacking energy: -160.717 Base-Backbone interact. energy: -2.145 local terms energy: -209.589150 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -39.177 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -45.674 Dist. restrs. and SS energy: -131.400 (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: 444 Temperature: 1.200000 Total energy: -755.661595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.661595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.261595 (E_RNA) where: Base-Base interactions energy: -409.779 where: short stacking energy: -160.603 Base-Backbone interact. energy: -3.128 local terms energy: -211.354254 where: bonds (distance) C4'-P energy: -44.947 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -40.930 flat angles P-C4'-P energy: -35.855 tors. eta vs tors. theta energy: -47.253 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: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -745.666928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.666928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.266928 (E_RNA) where: Base-Base interactions energy: -403.548 where: short stacking energy: -153.984 Base-Backbone interact. energy: -1.944 local terms energy: -208.775000 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -39.672 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -44.105 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: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -748.297338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.297338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.497338 (E_RNA) where: Base-Base interactions energy: -412.051 where: short stacking energy: -160.212 Base-Backbone interact. energy: -3.008 local terms energy: -205.438065 where: bonds (distance) C4'-P energy: -47.868 bonds (distance) P-C4' energy: -42.490 flat angles C4'-P-C4' energy: -39.904 flat angles P-C4'-P energy: -29.624 tors. eta vs tors. theta energy: -45.552 Dist. restrs. and SS energy: -127.800 (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: 444 Temperature: 1.350000 Total energy: -746.808255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.808255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.408255 (E_RNA) where: Base-Base interactions energy: -413.008 where: short stacking energy: -160.821 Base-Backbone interact. energy: -2.978 local terms energy: -199.422305 where: bonds (distance) C4'-P energy: -40.401 bonds (distance) P-C4' energy: -42.435 flat angles C4'-P-C4' energy: -45.715 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -43.778 Dist. restrs. and SS energy: -131.400 (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: 445 Temperature: 0.900000 Total energy: -784.140483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.140483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.140483 (E_RNA) where: Base-Base interactions energy: -435.590 where: short stacking energy: -166.929 Base-Backbone interact. energy: -3.058 local terms energy: -219.492635 where: bonds (distance) C4'-P energy: -47.769 bonds (distance) P-C4' energy: -45.169 flat angles C4'-P-C4' energy: -45.768 flat angles P-C4'-P energy: -34.652 tors. eta vs tors. theta energy: -46.134 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -784.521503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.521503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.121503 (E_RNA) where: Base-Base interactions energy: -434.385 where: short stacking energy: -170.235 Base-Backbone interact. energy: -2.938 local terms energy: -215.798036 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -45.036 flat angles P-C4'-P energy: -33.431 tors. eta vs tors. theta energy: -47.228 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: 3, replica: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -773.339908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.339908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.339908 (E_RNA) where: Base-Base interactions energy: -435.139 where: short stacking energy: -169.878 Base-Backbone interact. energy: -3.165 local terms energy: -209.036603 where: bonds (distance) C4'-P energy: -41.865 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -44.656 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -45.756 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -769.473993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.473993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.673993 (E_RNA) where: Base-Base interactions energy: -431.931 where: short stacking energy: -163.965 Base-Backbone interact. energy: -3.160 local terms energy: -206.582836 where: bonds (distance) C4'-P energy: -47.140 bonds (distance) P-C4' energy: -42.993 flat angles C4'-P-C4' energy: -44.655 flat angles P-C4'-P energy: -29.877 tors. eta vs tors. theta energy: -41.918 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: 5, replica: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -768.727644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.727644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.927644 (E_RNA) where: Base-Base interactions energy: -426.924 where: short stacking energy: -164.636 Base-Backbone interact. energy: -3.663 local terms energy: -210.340606 where: bonds (distance) C4'-P energy: -47.592 bonds (distance) P-C4' energy: -40.999 flat angles C4'-P-C4' energy: -42.337 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -47.230 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: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -768.794201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.794201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.194201 (E_RNA) where: Base-Base interactions energy: -426.753 where: short stacking energy: -164.760 Base-Backbone interact. energy: -3.017 local terms energy: -209.424572 where: bonds (distance) C4'-P energy: -43.435 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -41.833 flat angles P-C4'-P energy: -34.340 tors. eta vs tors. theta energy: -46.271 Dist. restrs. and SS energy: -129.600 (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: 445 Temperature: 1.200000 Total energy: -759.830727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.830727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.430727 (E_RNA) where: Base-Base interactions energy: -420.741 where: short stacking energy: -165.705 Base-Backbone interact. energy: -3.007 local terms energy: -204.683434 where: bonds (distance) C4'-P energy: -41.639 bonds (distance) P-C4' energy: -43.874 flat angles C4'-P-C4' energy: -41.914 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -45.825 Dist. restrs. and SS energy: -131.400 (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: 445 Temperature: 1.250000 Total energy: -758.076140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.076140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.076140 (E_RNA) where: Base-Base interactions energy: -424.539 where: short stacking energy: -155.192 Base-Backbone interact. energy: -0.710 local terms energy: -206.827069 where: bonds (distance) C4'-P energy: -45.079 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -42.089 flat angles P-C4'-P energy: -32.368 tors. eta vs tors. theta energy: -42.858 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -752.821650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.821650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.621650 (E_RNA) where: Base-Base interactions energy: -411.203 where: short stacking energy: -154.597 Base-Backbone interact. energy: -3.111 local terms energy: -205.307311 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -43.031 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -43.675 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: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -743.946762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.946762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.346762 (E_RNA) where: Base-Base interactions energy: -406.365 where: short stacking energy: -148.971 Base-Backbone interact. energy: -2.176 local terms energy: -205.805653 where: bonds (distance) C4'-P energy: -46.904 bonds (distance) P-C4' energy: -41.174 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -45.481 Dist. restrs. and SS energy: -129.600 (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: 446 Temperature: 0.900000 Total energy: -783.047044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.047044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.247044 (E_RNA) where: Base-Base interactions energy: -441.693 where: short stacking energy: -171.596 Base-Backbone interact. energy: -2.899 local terms energy: -210.655042 where: bonds (distance) C4'-P energy: -47.327 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -44.984 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: -127.800 (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: -784.807797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.807797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.607797 (E_RNA) where: Base-Base interactions energy: -429.812 where: short stacking energy: -171.537 Base-Backbone interact. energy: -3.315 local terms energy: -218.480877 where: bonds (distance) C4'-P energy: -46.135 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -44.488 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -49.106 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: 3, replica: 4 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -778.468074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.468074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.068074 (E_RNA) where: Base-Base interactions energy: -432.407 where: short stacking energy: -168.150 Base-Backbone interact. energy: -1.867 local terms energy: -212.794125 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -46.261 flat angles P-C4'-P energy: -29.875 tors. eta vs tors. theta energy: -49.133 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: 4, replica: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -779.423401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.423401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.823401 (E_RNA) where: Base-Base interactions energy: -434.650 where: short stacking energy: -165.422 Base-Backbone interact. energy: -3.172 local terms energy: -212.001424 where: bonds (distance) C4'-P energy: -46.350 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -33.816 tors. eta vs tors. theta energy: -46.070 Dist. restrs. and SS energy: -129.600 (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: 446 Temperature: 1.100000 Total energy: -772.846374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.846374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.646374 (E_RNA) where: Base-Base interactions energy: -424.925 where: short stacking energy: -161.569 Base-Backbone interact. energy: -3.001 local terms energy: -211.720082 where: bonds (distance) C4'-P energy: -45.596 bonds (distance) P-C4' energy: -43.175 flat angles C4'-P-C4' energy: -42.355 flat angles P-C4'-P energy: -33.002 tors. eta vs tors. theta energy: -47.592 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: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -767.351919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.351919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.551919 (E_RNA) where: Base-Base interactions energy: -425.816 where: short stacking energy: -165.052 Base-Backbone interact. energy: -1.429 local terms energy: -212.306747 where: bonds (distance) C4'-P energy: -45.201 bonds (distance) P-C4' energy: -43.930 flat angles C4'-P-C4' energy: -45.630 flat angles P-C4'-P energy: -32.030 tors. eta vs tors. theta energy: -45.515 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: 7, replica: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -763.873785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.873785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.273785 (E_RNA) where: Base-Base interactions energy: -420.994 where: short stacking energy: -156.234 Base-Backbone interact. energy: -2.664 local terms energy: -210.615727 where: bonds (distance) C4'-P energy: -44.270 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -34.666 tors. eta vs tors. theta energy: -45.398 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: 8, replica: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -750.682938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.682938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.082938 (E_RNA) where: Base-Base interactions energy: -410.708 where: short stacking energy: -151.783 Base-Backbone interact. energy: -3.206 local terms energy: -207.168144 where: bonds (distance) C4'-P energy: -45.108 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -44.317 flat angles P-C4'-P energy: -32.747 tors. eta vs tors. theta energy: -41.451 Dist. restrs. and SS energy: -129.600 (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: 446 Temperature: 1.300000 Total energy: -749.426409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.426409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.226409 (E_RNA) where: Base-Base interactions energy: -401.662 where: short stacking energy: -155.153 Base-Backbone interact. energy: -3.024 local terms energy: -211.541024 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -44.432 flat angles P-C4'-P energy: -32.580 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: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -745.260653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.260653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.860653 (E_RNA) where: Base-Base interactions energy: -409.974 where: short stacking energy: -157.692 Base-Backbone interact. energy: -1.989 local terms energy: -201.897481 where: bonds (distance) C4'-P energy: -45.489 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -38.551 flat angles P-C4'-P energy: -36.189 tors. eta vs tors. theta energy: -39.564 Dist. restrs. and SS energy: -131.400 (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: 447 Temperature: 0.900000 Total energy: -771.964321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.964321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.964321 (E_RNA) where: Base-Base interactions energy: -430.191 where: short stacking energy: -166.981 Base-Backbone interact. energy: -3.116 local terms energy: -212.657308 where: bonds (distance) C4'-P energy: -47.120 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -33.769 tors. eta vs tors. theta energy: -46.885 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -788.998967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.998967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.598967 (E_RNA) where: Base-Base interactions energy: -439.348 where: short stacking energy: -172.212 Base-Backbone interact. energy: -3.602 local terms energy: -214.648805 where: bonds (distance) C4'-P energy: -43.999 bonds (distance) P-C4' energy: -42.666 flat angles C4'-P-C4' energy: -44.644 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: -131.400 (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: 447 Temperature: 1.000000 Total energy: -772.670784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.670784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.670784 (E_RNA) where: Base-Base interactions energy: -434.887 where: short stacking energy: -164.370 Base-Backbone interact. energy: -4.093 local terms energy: -207.690964 where: bonds (distance) C4'-P energy: -44.253 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -40.282 flat angles P-C4'-P energy: -34.821 tors. eta vs tors. theta energy: -44.303 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -778.734123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.734123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.334123 (E_RNA) where: Base-Base interactions energy: -433.828 where: short stacking energy: -165.946 Base-Backbone interact. energy: -2.975 local terms energy: -210.531425 where: bonds (distance) C4'-P energy: -47.868 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -42.372 flat angles P-C4'-P energy: -33.063 tors. eta vs tors. theta energy: -43.577 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: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -772.923586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.923586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.323586 (E_RNA) where: Base-Base interactions energy: -430.067 where: short stacking energy: -165.363 Base-Backbone interact. energy: -3.114 local terms energy: -210.142470 where: bonds (distance) C4'-P energy: -46.868 bonds (distance) P-C4' energy: -37.061 flat angles C4'-P-C4' energy: -45.561 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: -129.600 (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: 447 Temperature: 1.150000 Total energy: -768.488710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.488710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.088710 (E_RNA) where: Base-Base interactions energy: -426.000 where: short stacking energy: -166.368 Base-Backbone interact. energy: -2.985 local terms energy: -208.103247 where: bonds (distance) C4'-P energy: -45.578 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -40.850 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -47.420 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: 7, replica: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -758.086219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.086219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.286219 (E_RNA) where: Base-Base interactions energy: -418.189 where: short stacking energy: -160.465 Base-Backbone interact. energy: -3.643 local terms energy: -208.453600 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -39.950 flat angles P-C4'-P energy: -30.983 tors. eta vs tors. theta energy: -46.735 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: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -767.824767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.824767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.824767 (E_RNA) where: Base-Base interactions energy: -430.929 where: short stacking energy: -169.674 Base-Backbone interact. energy: -2.975 local terms energy: -207.920412 where: bonds (distance) C4'-P energy: -42.035 bonds (distance) P-C4' energy: -43.398 flat angles C4'-P-C4' energy: -45.745 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -43.827 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -759.030072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.030072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.430072 (E_RNA) where: Base-Base interactions energy: -416.100 where: short stacking energy: -158.909 Base-Backbone interact. energy: -3.111 local terms energy: -210.219295 where: bonds (distance) C4'-P energy: -48.518 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -42.764 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -47.098 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: 10, replica: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -742.790910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.790910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.590910 (E_RNA) where: Base-Base interactions energy: -412.647 where: short stacking energy: -162.657 Base-Backbone interact. energy: -2.047 local terms energy: -194.896328 where: bonds (distance) C4'-P energy: -43.331 bonds (distance) P-C4' energy: -35.951 flat angles C4'-P-C4' energy: -40.737 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -45.657 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: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -786.969133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.969133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.569133 (E_RNA) where: Base-Base interactions energy: -440.901 where: short stacking energy: -165.642 Base-Backbone interact. energy: -3.272 local terms energy: -211.395378 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -38.567 flat angles P-C4'-P energy: -34.482 tors. eta vs tors. theta energy: -47.459 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: 2, replica: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -779.113454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.113454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.513454 (E_RNA) where: Base-Base interactions energy: -430.477 where: short stacking energy: -164.194 Base-Backbone interact. energy: -3.016 local terms energy: -216.020847 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -44.363 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -49.245 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: 3, replica: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -780.985804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.985804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.585804 (E_RNA) where: Base-Base interactions energy: -431.439 where: short stacking energy: -163.722 Base-Backbone interact. energy: -3.246 local terms energy: -214.901694 where: bonds (distance) C4'-P energy: -47.757 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -45.259 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: -131.400 (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: 448 Temperature: 1.050000 Total energy: -771.223219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.223219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.023219 (E_RNA) where: Base-Base interactions energy: -435.006 where: short stacking energy: -168.346 Base-Backbone interact. energy: -2.109 local terms energy: -209.908320 where: bonds (distance) C4'-P energy: -46.218 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -41.721 flat angles P-C4'-P energy: -33.000 tors. eta vs tors. theta energy: -44.863 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -765.220876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.220876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.820876 (E_RNA) where: Base-Base interactions energy: -420.987 where: short stacking energy: -162.267 Base-Backbone interact. energy: -2.910 local terms energy: -209.923885 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -42.111 flat angles C4'-P-C4' energy: -42.647 flat angles P-C4'-P energy: -31.063 tors. eta vs tors. theta energy: -48.366 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: 6, replica: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -768.524114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.524114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.924114 (E_RNA) where: Base-Base interactions energy: -424.366 where: short stacking energy: -165.115 Base-Backbone interact. energy: -3.156 local terms energy: -211.401528 where: bonds (distance) C4'-P energy: -45.062 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -44.093 flat angles P-C4'-P energy: -34.267 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: -129.600 (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: 448 Temperature: 1.200000 Total energy: -753.285228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.285228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.085228 (E_RNA) where: Base-Base interactions energy: -416.121 where: short stacking energy: -155.280 Base-Backbone interact. energy: -2.974 local terms energy: -200.990799 where: bonds (distance) C4'-P energy: -43.435 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -40.709 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -755.235555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.235555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.635555 (E_RNA) where: Base-Base interactions energy: -408.857 where: short stacking energy: -155.726 Base-Backbone interact. energy: -2.908 local terms energy: -213.870204 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -40.541 flat angles P-C4'-P energy: -35.831 tors. eta vs tors. theta energy: -47.113 Dist. restrs. and SS energy: -129.600 (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: 448 Temperature: 1.300000 Total energy: -754.020116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.020116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.820116 (E_RNA) where: Base-Base interactions energy: -414.129 where: short stacking energy: -159.165 Base-Backbone interact. energy: -2.832 local terms energy: -203.859476 where: bonds (distance) C4'-P energy: -44.933 bonds (distance) P-C4' energy: -43.242 flat angles C4'-P-C4' energy: -41.905 flat angles P-C4'-P energy: -30.373 tors. eta vs tors. theta energy: -43.406 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: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -748.016405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.016405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.216405 (E_RNA) where: Base-Base interactions energy: -412.075 where: short stacking energy: -159.780 Base-Backbone interact. energy: -4.192 local terms energy: -203.949995 where: bonds (distance) C4'-P energy: -41.981 bonds (distance) P-C4' energy: -38.438 flat angles C4'-P-C4' energy: -41.775 flat angles P-C4'-P energy: -35.139 tors. eta vs tors. theta energy: -46.617 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: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -786.916410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.916410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.516410 (E_RNA) where: Base-Base interactions energy: -439.240 where: short stacking energy: -168.586 Base-Backbone interact. energy: -2.938 local terms energy: -213.339140 where: bonds (distance) C4'-P energy: -45.266 bonds (distance) P-C4' energy: -44.993 flat angles C4'-P-C4' energy: -43.167 flat angles P-C4'-P energy: -32.079 tors. eta vs tors. theta energy: -47.834 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: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -776.539130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.539130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.139130 (E_RNA) where: Base-Base interactions energy: -424.325 where: short stacking energy: -165.513 Base-Backbone interact. energy: -3.629 local terms energy: -217.184441 where: bonds (distance) C4'-P energy: -47.700 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -43.208 flat angles P-C4'-P energy: -31.392 tors. eta vs tors. theta energy: -51.270 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: 3, replica: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -779.647547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.647547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.247547 (E_RNA) where: Base-Base interactions energy: -428.547 where: short stacking energy: -170.552 Base-Backbone interact. energy: -3.004 local terms energy: -216.696316 where: bonds (distance) C4'-P energy: -45.287 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -42.848 flat angles P-C4'-P energy: -35.919 tors. eta vs tors. theta energy: -47.916 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: 4, replica: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -775.109314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.109314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.709314 (E_RNA) where: Base-Base interactions energy: -431.847 where: short stacking energy: -167.742 Base-Backbone interact. energy: -3.034 local terms energy: -208.828387 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -44.449 flat angles C4'-P-C4' energy: -43.558 flat angles P-C4'-P energy: -29.234 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: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -758.930453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.930453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.530453 (E_RNA) where: Base-Base interactions energy: -412.898 where: short stacking energy: -160.591 Base-Backbone interact. energy: -1.624 local terms energy: -213.008495 where: bonds (distance) C4'-P energy: -46.594 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -43.517 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -45.517 Dist. restrs. and SS energy: -131.400 (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: 449 Temperature: 1.150000 Total energy: -768.614434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.614434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.814434 (E_RNA) where: Base-Base interactions energy: -432.262 where: short stacking energy: -168.867 Base-Backbone interact. energy: -2.163 local terms energy: -206.389659 where: bonds (distance) C4'-P energy: -40.346 bonds (distance) P-C4' energy: -41.546 flat angles C4'-P-C4' energy: -43.039 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -49.040 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: 7, replica: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -745.241776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.241776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.041776 (E_RNA) where: Base-Base interactions energy: -402.272 where: short stacking energy: -150.766 Base-Backbone interact. energy: -3.161 local terms energy: -206.609139 where: bonds (distance) C4'-P energy: -46.992 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -44.721 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -40.823 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: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -758.411180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.411180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.211180 (E_RNA) where: Base-Base interactions energy: -421.185 where: short stacking energy: -166.206 Base-Backbone interact. energy: -1.087 local terms energy: -202.938911 where: bonds (distance) C4'-P energy: -41.911 bonds (distance) P-C4' energy: -37.921 flat angles C4'-P-C4' energy: -43.428 flat angles P-C4'-P energy: -32.844 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: 9, replica: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -747.158243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.158243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.158243 (E_RNA) where: Base-Base interactions energy: -413.046 where: short stacking energy: -158.553 Base-Backbone interact. energy: -3.241 local terms energy: -204.871372 where: bonds (distance) C4'-P energy: -47.637 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -47.761 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: 10, replica: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -751.248406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.248406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.448406 (E_RNA) where: Base-Base interactions energy: -415.237 where: short stacking energy: -161.068 Base-Backbone interact. energy: -2.934 local terms energy: -205.277340 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -40.838 flat angles C4'-P-C4' energy: -44.135 flat angles P-C4'-P energy: -33.509 tors. eta vs tors. theta energy: -43.722 Dist. restrs. and SS energy: -127.800 (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: 450 Temperature: 0.900000 Total energy: -785.324058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.324058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.124058 (E_RNA) where: Base-Base interactions energy: -431.270 where: short stacking energy: -170.959 Base-Backbone interact. energy: -3.390 local terms energy: -217.464374 where: bonds (distance) C4'-P energy: -44.795 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -46.285 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -49.749 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: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -781.929449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.929449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.529449 (E_RNA) where: Base-Base interactions energy: -431.801 where: short stacking energy: -165.489 Base-Backbone interact. energy: -2.789 local terms energy: -215.939821 where: bonds (distance) C4'-P energy: -47.754 bonds (distance) P-C4' energy: -42.993 flat angles C4'-P-C4' energy: -46.366 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: -131.400 (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: 450 Temperature: 1.000000 Total energy: -782.191933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.191933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.791933 (E_RNA) where: Base-Base interactions energy: -434.713 where: short stacking energy: -170.598 Base-Backbone interact. energy: -3.034 local terms energy: -213.045083 where: bonds (distance) C4'-P energy: -44.615 bonds (distance) P-C4' energy: -45.913 flat angles C4'-P-C4' energy: -41.195 flat angles P-C4'-P energy: -32.509 tors. eta vs tors. theta energy: -48.813 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: 4, replica: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -781.919530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.919530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.519530 (E_RNA) where: Base-Base interactions energy: -434.260 where: short stacking energy: -168.707 Base-Backbone interact. energy: -2.731 local terms energy: -213.527966 where: bonds (distance) C4'-P energy: -47.762 bonds (distance) P-C4' energy: -40.661 flat angles C4'-P-C4' energy: -40.495 flat angles P-C4'-P energy: -34.070 tors. eta vs tors. theta energy: -50.541 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: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -769.053144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.053144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.053144 (E_RNA) where: Base-Base interactions energy: -432.970 where: short stacking energy: -165.509 Base-Backbone interact. energy: -3.134 local terms energy: -206.949169 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -44.082 flat angles P-C4'-P energy: -32.230 tors. eta vs tors. theta energy: -43.935 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -764.755802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.755802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.955802 (E_RNA) where: Base-Base interactions energy: -419.305 where: short stacking energy: -171.840 Base-Backbone interact. energy: -3.151 local terms energy: -214.499189 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -45.206 flat angles P-C4'-P energy: -33.521 tors. eta vs tors. theta energy: -46.415 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: 7, replica: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -768.845223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.845223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.045223 (E_RNA) where: Base-Base interactions energy: -432.517 where: short stacking energy: -160.944 Base-Backbone interact. energy: -3.097 local terms energy: -205.431344 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -40.044 flat angles C4'-P-C4' energy: -45.085 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -44.144 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: 8, replica: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -762.683699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.683699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.683699 (E_RNA) where: Base-Base interactions energy: -421.507 where: short stacking energy: -162.784 Base-Backbone interact. energy: -3.062 local terms energy: -212.114623 where: bonds (distance) C4'-P energy: -45.311 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -41.892 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -758.103368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.103368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.303368 (E_RNA) where: Base-Base interactions energy: -417.560 where: short stacking energy: -159.824 Base-Backbone interact. energy: -2.990 local terms energy: -209.753671 where: bonds (distance) C4'-P energy: -43.338 bonds (distance) P-C4' energy: -39.281 flat angles C4'-P-C4' energy: -43.810 flat angles P-C4'-P energy: -36.152 tors. eta vs tors. theta energy: -47.173 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: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -751.819554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.819554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.819554 (E_RNA) where: Base-Base interactions energy: -414.578 where: short stacking energy: -159.332 Base-Backbone interact. energy: -3.730 local terms energy: -207.510922 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -41.148 flat angles C4'-P-C4' energy: -44.625 flat angles P-C4'-P energy: -31.455 tors. eta vs tors. theta energy: -44.828 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -778.009179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.009179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.609179 (E_RNA) where: Base-Base interactions energy: -431.665 where: short stacking energy: -166.205 Base-Backbone interact. energy: -2.967 local terms energy: -211.976910 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -41.798 flat angles C4'-P-C4' energy: -45.317 flat angles P-C4'-P energy: -31.487 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: -131.400 (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: 451 Temperature: 0.950000 Total energy: -776.300638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.300638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.100638 (E_RNA) where: Base-Base interactions energy: -427.554 where: short stacking energy: -169.397 Base-Backbone interact. energy: -3.323 local terms energy: -212.224025 where: bonds (distance) C4'-P energy: -43.626 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -45.724 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -46.661 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: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -786.494149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.494149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.094149 (E_RNA) where: Base-Base interactions energy: -437.453 where: short stacking energy: -167.887 Base-Backbone interact. energy: -2.991 local terms energy: -214.649977 where: bonds (distance) C4'-P energy: -45.016 bonds (distance) P-C4' energy: -45.917 flat angles C4'-P-C4' energy: -43.671 flat angles P-C4'-P energy: -33.364 tors. eta vs tors. theta energy: -46.682 Dist. restrs. and SS energy: -131.400 (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: 451 Temperature: 1.050000 Total energy: -782.736583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.736583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.536583 (E_RNA) where: Base-Base interactions energy: -434.070 where: short stacking energy: -167.731 Base-Backbone interact. energy: -3.493 local terms energy: -211.972862 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -44.542 flat angles P-C4'-P energy: -32.636 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: 5, replica: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -768.881916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.881916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.481916 (E_RNA) where: Base-Base interactions energy: -423.665 where: short stacking energy: -163.439 Base-Backbone interact. energy: -3.014 local terms energy: -210.803486 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -42.101 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -30.463 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: 6, replica: 2 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -766.882642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.882642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.282642 (E_RNA) where: Base-Base interactions energy: -420.026 where: short stacking energy: -158.384 Base-Backbone interact. energy: -3.243 local terms energy: -214.013721 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -44.038 flat angles C4'-P-C4' energy: -41.221 flat angles P-C4'-P energy: -36.197 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: -129.600 (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: 451 Temperature: 1.200000 Total energy: -759.283583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.283583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.283583 (E_RNA) where: Base-Base interactions energy: -418.777 where: short stacking energy: -158.102 Base-Backbone interact. energy: -3.164 local terms energy: -211.343099 where: bonds (distance) C4'-P energy: -47.496 bonds (distance) P-C4' energy: -43.217 flat angles C4'-P-C4' energy: -45.419 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -44.858 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -759.174117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.174117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.174117 (E_RNA) where: Base-Base interactions energy: -421.475 where: short stacking energy: -168.437 Base-Backbone interact. energy: -3.375 local terms energy: -208.325038 where: bonds (distance) C4'-P energy: -46.615 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -43.914 flat angles P-C4'-P energy: -32.940 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: 9, replica: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -756.889599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.889599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.489599 (E_RNA) where: Base-Base interactions energy: -412.662 where: short stacking energy: -160.631 Base-Backbone interact. energy: -3.005 local terms energy: -209.822453 where: bonds (distance) C4'-P energy: -43.882 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -44.465 flat angles P-C4'-P energy: -32.336 tors. eta vs tors. theta energy: -45.570 Dist. restrs. and SS energy: -131.400 (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: 451 Temperature: 1.350000 Total energy: -756.686812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.686812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.686812 (E_RNA) where: Base-Base interactions energy: -420.161 where: short stacking energy: -158.089 Base-Backbone interact. energy: -3.122 local terms energy: -207.403876 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -39.332 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -45.903 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -784.170277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.170277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.770277 (E_RNA) where: Base-Base interactions energy: -438.372 where: short stacking energy: -168.600 Base-Backbone interact. energy: -3.349 local terms energy: -211.049225 where: bonds (distance) C4'-P energy: -42.338 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -42.558 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -50.465 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: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -782.189747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.189747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.989747 (E_RNA) where: Base-Base interactions energy: -431.894 where: short stacking energy: -167.434 Base-Backbone interact. energy: -4.387 local terms energy: -212.709329 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -47.862 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: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -776.753540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.753540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.353540 (E_RNA) where: Base-Base interactions energy: -429.647 where: short stacking energy: -161.317 Base-Backbone interact. energy: -3.047 local terms energy: -212.659745 where: bonds (distance) C4'-P energy: -47.099 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -34.290 tors. eta vs tors. theta energy: -45.946 Dist. restrs. and SS energy: -131.400 (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: 452 Temperature: 1.050000 Total energy: -782.583884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.583884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.183884 (E_RNA) where: Base-Base interactions energy: -436.055 where: short stacking energy: -164.990 Base-Backbone interact. energy: -2.967 local terms energy: -212.161900 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -40.805 flat angles C4'-P-C4' energy: -43.608 flat angles P-C4'-P energy: -35.754 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: -131.400 (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: 452 Temperature: 1.100000 Total energy: -774.848959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.848959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.848959 (E_RNA) where: Base-Base interactions energy: -433.962 where: short stacking energy: -167.535 Base-Backbone interact. energy: -2.990 local terms energy: -211.896896 where: bonds (distance) C4'-P energy: -41.215 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -44.490 flat angles P-C4'-P energy: -34.572 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -761.016851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.016851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.616851 (E_RNA) where: Base-Base interactions energy: -419.897 where: short stacking energy: -159.712 Base-Backbone interact. energy: -3.142 local terms energy: -206.577984 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -41.026 flat angles C4'-P-C4' energy: -42.716 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: -45.876 Dist. restrs. and SS energy: -131.400 (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: 452 Temperature: 1.200000 Total energy: -764.523920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.523920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.523920 (E_RNA) where: Base-Base interactions energy: -433.895 where: short stacking energy: -167.783 Base-Backbone interact. energy: -3.161 local terms energy: -201.468111 where: bonds (distance) C4'-P energy: -46.822 bonds (distance) P-C4' energy: -39.048 flat angles C4'-P-C4' energy: -41.568 flat angles P-C4'-P energy: -29.940 tors. eta vs tors. theta energy: -44.091 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -752.252611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.252611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.852611 (E_RNA) where: Base-Base interactions energy: -410.253 where: short stacking energy: -163.424 Base-Backbone interact. energy: -3.163 local terms energy: -207.436202 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -43.014 flat angles C4'-P-C4' energy: -39.822 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -45.337 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: 9, replica: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -759.826357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.826357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.826357 (E_RNA) where: Base-Base interactions energy: -424.849 where: short stacking energy: -165.087 Base-Backbone interact. energy: -3.049 local terms energy: -205.928502 where: bonds (distance) C4'-P energy: -45.045 bonds (distance) P-C4' energy: -40.232 flat angles C4'-P-C4' energy: -42.461 flat angles P-C4'-P energy: -30.186 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -736.523245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.523245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.523245 (E_RNA) where: Base-Base interactions energy: -397.352 where: short stacking energy: -158.047 Base-Backbone interact. energy: -2.987 local terms energy: -210.184498 where: bonds (distance) C4'-P energy: -46.400 bonds (distance) P-C4' energy: -44.017 flat angles C4'-P-C4' energy: -42.020 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -44.503 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -784.890965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.890965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.490965 (E_RNA) where: Base-Base interactions energy: -440.458 where: short stacking energy: -168.347 Base-Backbone interact. energy: -3.022 local terms energy: -210.010656 where: bonds (distance) C4'-P energy: -47.050 bonds (distance) P-C4' energy: -41.252 flat angles C4'-P-C4' energy: -40.879 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -50.453 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: 2, replica: 3 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -778.850313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.850313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.650313 (E_RNA) where: Base-Base interactions energy: -432.680 where: short stacking energy: -166.366 Base-Backbone interact. energy: -3.197 local terms energy: -209.773038 where: bonds (distance) C4'-P energy: -44.138 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -42.842 flat angles P-C4'-P energy: -33.554 tors. eta vs tors. theta energy: -45.846 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: 3, replica: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -780.429759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.429759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.029759 (E_RNA) where: Base-Base interactions energy: -433.070 where: short stacking energy: -172.315 Base-Backbone interact. energy: -3.744 local terms energy: -212.215094 where: bonds (distance) C4'-P energy: -42.292 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -42.432 flat angles P-C4'-P energy: -34.439 tors. eta vs tors. theta energy: -49.376 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: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -779.686325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.686325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.286325 (E_RNA) where: Base-Base interactions energy: -428.702 where: short stacking energy: -163.654 Base-Backbone interact. energy: -3.097 local terms energy: -216.487549 where: bonds (distance) C4'-P energy: -47.952 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -44.867 flat angles P-C4'-P energy: -31.846 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: -131.400 (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: 453 Temperature: 1.100000 Total energy: -772.750685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.750685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.750685 (E_RNA) where: Base-Base interactions energy: -427.721 where: short stacking energy: -166.119 Base-Backbone interact. energy: -3.254 local terms energy: -215.774977 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -43.204 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -34.727 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -771.820333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.820333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.620333 (E_RNA) where: Base-Base interactions energy: -427.921 where: short stacking energy: -164.876 Base-Backbone interact. energy: -3.241 local terms energy: -207.457933 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -42.009 flat angles P-C4'-P energy: -31.916 tors. eta vs tors. theta energy: -44.933 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: 7, replica: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -758.486189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.486189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.486189 (E_RNA) where: Base-Base interactions energy: -421.101 where: short stacking energy: -165.022 Base-Backbone interact. energy: -2.977 local terms energy: -208.408079 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -41.021 flat angles P-C4'-P energy: -36.058 tors. eta vs tors. theta energy: -44.965 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -766.541575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.541575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.541575 (E_RNA) where: Base-Base interactions energy: -427.787 where: short stacking energy: -162.329 Base-Backbone interact. energy: -3.110 local terms energy: -209.643966 where: bonds (distance) C4'-P energy: -47.248 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -43.668 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -762.206401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.206401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.006401 (E_RNA) where: Base-Base interactions energy: -413.045 where: short stacking energy: -153.277 Base-Backbone interact. energy: -3.992 local terms energy: -211.969079 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -39.374 flat angles P-C4'-P energy: -35.687 tors. eta vs tors. theta energy: -46.477 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: 10, replica: 8 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -749.308431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.308431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.108431 (E_RNA) where: Base-Base interactions energy: -413.855 where: short stacking energy: -160.821 Base-Backbone interact. energy: -3.077 local terms energy: -208.176633 where: bonds (distance) C4'-P energy: -46.047 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -45.322 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -46.973 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -787.269330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.269330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.069330 (E_RNA) where: Base-Base interactions energy: -434.613 where: short stacking energy: -170.234 Base-Backbone interact. energy: -3.962 local terms energy: -215.494495 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -46.105 flat angles P-C4'-P energy: -34.308 tors. eta vs tors. theta energy: -49.578 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: 2, replica: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -776.565843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.565843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.165843 (E_RNA) where: Base-Base interactions energy: -430.875 where: short stacking energy: -163.769 Base-Backbone interact. energy: -3.161 local terms energy: -211.130119 where: bonds (distance) C4'-P energy: -45.911 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -41.324 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: -131.400 (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: 454 Temperature: 1.000000 Total energy: -780.499275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.499275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.099275 (E_RNA) where: Base-Base interactions energy: -435.892 where: short stacking energy: -171.708 Base-Backbone interact. energy: -3.967 local terms energy: -209.239688 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -39.097 flat angles C4'-P-C4' energy: -43.853 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: -131.400 (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: 454 Temperature: 1.050000 Total energy: -771.433111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.433111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.033111 (E_RNA) where: Base-Base interactions energy: -423.797 where: short stacking energy: -162.753 Base-Backbone interact. energy: -3.096 local terms energy: -213.140034 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -43.365 flat angles C4'-P-C4' energy: -42.613 flat angles P-C4'-P energy: -36.811 tors. eta vs tors. theta energy: -46.187 Dist. restrs. and SS energy: -131.400 (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: 454 Temperature: 1.100000 Total energy: -769.112594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.112594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.912594 (E_RNA) where: Base-Base interactions energy: -419.004 where: short stacking energy: -167.108 Base-Backbone interact. energy: -3.026 local terms energy: -213.882433 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -40.864 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -46.792 Dist. restrs. and SS energy: -133.200 (S_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: 454 Temperature: 1.150000 Total energy: -769.325308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.325308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.725308 (E_RNA) where: Base-Base interactions energy: -426.326 where: short stacking energy: -163.774 Base-Backbone interact. energy: -2.971 local terms energy: -210.427674 where: bonds (distance) C4'-P energy: -44.892 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -39.807 flat angles P-C4'-P energy: -35.023 tors. eta vs tors. theta energy: -47.526 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: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -755.889172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.889172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.889172 (E_RNA) where: Base-Base interactions energy: -420.734 where: short stacking energy: -160.449 Base-Backbone interact. energy: -3.193 local terms energy: -205.961455 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -37.140 flat angles P-C4'-P energy: -32.748 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -755.209941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.209941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.609941 (E_RNA) where: Base-Base interactions energy: -410.750 where: short stacking energy: -156.103 Base-Backbone interact. energy: -3.024 local terms energy: -211.835212 where: bonds (distance) C4'-P energy: -42.735 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -40.341 flat angles P-C4'-P energy: -35.291 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: -129.600 (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: 454 Temperature: 1.300000 Total energy: -755.808940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.808940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.208940 (E_RNA) where: Base-Base interactions energy: -423.845 where: short stacking energy: -165.368 Base-Backbone interact. energy: -3.190 local terms energy: -199.173230 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -43.014 flat angles C4'-P-C4' energy: -37.114 flat angles P-C4'-P energy: -33.896 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: 10, replica: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -755.297402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.297402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.097402 (E_RNA) where: Base-Base interactions energy: -410.863 where: short stacking energy: -160.615 Base-Backbone interact. energy: -3.021 local terms energy: -208.213796 where: bonds (distance) C4'-P energy: -44.636 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -41.906 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -47.151 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: 1, replica: 3 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -788.004696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.004696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.604696 (E_RNA) where: Base-Base interactions energy: -440.784 where: short stacking energy: -170.095 Base-Backbone interact. energy: -2.666 local terms energy: -213.153966 where: bonds (distance) C4'-P energy: -46.192 bonds (distance) P-C4' energy: -42.086 flat angles C4'-P-C4' energy: -41.609 flat angles P-C4'-P energy: -34.877 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: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -784.864431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.864431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.264431 (E_RNA) where: Base-Base interactions energy: -439.730 where: short stacking energy: -171.329 Base-Backbone interact. energy: -2.983 local terms energy: -212.551435 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -43.142 flat angles C4'-P-C4' energy: -43.349 flat angles P-C4'-P energy: -31.580 tors. eta vs tors. theta energy: -49.091 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: 3, replica: 1 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -778.283689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.283689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.083689 (E_RNA) where: Base-Base interactions energy: -430.833 where: short stacking energy: -166.630 Base-Backbone interact. energy: -2.986 local terms energy: -211.265477 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -41.489 flat angles C4'-P-C4' energy: -44.028 flat angles P-C4'-P energy: -33.521 tors. eta vs tors. theta energy: -48.991 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: 4, replica: 4 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -769.627320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.627320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.027320 (E_RNA) where: Base-Base interactions energy: -419.224 where: short stacking energy: -159.962 Base-Backbone interact. energy: -2.625 local terms energy: -218.178145 where: bonds (distance) C4'-P energy: -47.127 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -45.760 flat angles P-C4'-P energy: -35.933 tors. eta vs tors. theta energy: -45.908 Dist. restrs. and SS energy: -129.600 (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: 455 Temperature: 1.100000 Total energy: -773.679578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.679578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.679578 (E_RNA) where: Base-Base interactions energy: -430.415 where: short stacking energy: -160.251 Base-Backbone interact. energy: -3.955 local terms energy: -213.309858 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -41.946 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -46.264 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -765.138850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.138850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.338850 (E_RNA) where: Base-Base interactions energy: -424.933 where: short stacking energy: -167.135 Base-Backbone interact. energy: -3.956 local terms energy: -208.449172 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -42.281 flat angles P-C4'-P energy: -33.412 tors. eta vs tors. theta energy: -45.831 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: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -771.494441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.494441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.494441 (E_RNA) where: Base-Base interactions energy: -432.750 where: short stacking energy: -163.929 Base-Backbone interact. energy: -2.899 local terms energy: -209.845843 where: bonds (distance) C4'-P energy: -43.999 bonds (distance) P-C4' energy: -43.204 flat angles C4'-P-C4' energy: -42.876 flat angles P-C4'-P energy: -32.641 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -757.711015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.711015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.711015 (E_RNA) where: Base-Base interactions energy: -416.067 where: short stacking energy: -167.346 Base-Backbone interact. energy: -3.138 local terms energy: -212.505138 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -41.743 flat angles P-C4'-P energy: -34.933 tors. eta vs tors. theta energy: -46.148 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -760.615375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.615375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.415375 (E_RNA) where: Base-Base interactions energy: -417.726 where: short stacking energy: -166.285 Base-Backbone interact. energy: -2.891 local terms energy: -206.798412 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -42.088 flat angles C4'-P-C4' energy: -42.481 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -43.750 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: 10, replica: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -753.405893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.405893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.005893 (E_RNA) where: Base-Base interactions energy: -408.553 where: short stacking energy: -161.684 Base-Backbone interact. energy: -3.205 local terms energy: -210.247595 where: bonds (distance) C4'-P energy: -47.989 bonds (distance) P-C4' energy: -39.002 flat angles C4'-P-C4' energy: -42.647 flat angles P-C4'-P energy: -34.804 tors. eta vs tors. theta energy: -45.806 Dist. restrs. and SS energy: -131.400 (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: 456 Temperature: 0.900000 Total energy: -793.754603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.754603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.354603 (E_RNA) where: Base-Base interactions energy: -440.313 where: short stacking energy: -171.658 Base-Backbone interact. energy: -3.108 local terms energy: -218.933907 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -42.416 flat angles C4'-P-C4' energy: -46.478 flat angles P-C4'-P energy: -36.195 tors. eta vs tors. theta energy: -47.181 Dist. restrs. and SS energy: -131.400 (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: 456 Temperature: 0.950000 Total energy: -783.197896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.197896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.997896 (E_RNA) where: Base-Base interactions energy: -429.658 where: short stacking energy: -168.283 Base-Backbone interact. energy: -3.171 local terms energy: -217.168627 where: bonds (distance) C4'-P energy: -47.848 bonds (distance) P-C4' energy: -42.458 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -33.421 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: 3, replica: 4 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -771.587894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.587894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.587894 (E_RNA) where: Base-Base interactions energy: -431.691 where: short stacking energy: -166.761 Base-Backbone interact. energy: -3.385 local terms energy: -210.512465 where: bonds (distance) C4'-P energy: -41.333 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -46.091 flat angles P-C4'-P energy: -34.763 tors. eta vs tors. theta energy: -46.891 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -774.835943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.835943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.635943 (E_RNA) where: Base-Base interactions energy: -426.878 where: short stacking energy: -164.642 Base-Backbone interact. energy: -2.966 local terms energy: -211.791560 where: bonds (distance) C4'-P energy: -43.410 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -45.776 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -47.064 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: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -774.094223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.094223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.294223 (E_RNA) where: Base-Base interactions energy: -431.440 where: short stacking energy: -171.643 Base-Backbone interact. energy: -3.181 local terms energy: -211.673230 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -44.055 flat angles C4'-P-C4' energy: -41.377 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -48.036 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: 6, replica: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -770.201071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.201071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.601071 (E_RNA) where: Base-Base interactions energy: -427.889 where: short stacking energy: -164.095 Base-Backbone interact. energy: -3.548 local terms energy: -209.164300 where: bonds (distance) C4'-P energy: -42.869 bonds (distance) P-C4' energy: -41.959 flat angles C4'-P-C4' energy: -45.758 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -46.412 Dist. restrs. and SS energy: -129.600 (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: 456 Temperature: 1.200000 Total energy: -760.598443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.598443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.398443 (E_RNA) where: Base-Base interactions energy: -412.608 where: short stacking energy: -164.432 Base-Backbone interact. energy: -2.433 local terms energy: -212.357688 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -42.362 flat angles C4'-P-C4' energy: -46.785 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: -45.410 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: 8, replica: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -742.673003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.673003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.273003 (E_RNA) where: Base-Base interactions energy: -403.317 where: short stacking energy: -152.392 Base-Backbone interact. energy: -3.482 local terms energy: -204.473956 where: bonds (distance) C4'-P energy: -47.894 bonds (distance) P-C4' energy: -41.868 flat angles C4'-P-C4' energy: -36.788 flat angles P-C4'-P energy: -34.779 tors. eta vs tors. theta energy: -43.145 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: 9, replica: 5 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -767.231431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.231431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.031431 (E_RNA) where: Base-Base interactions energy: -422.877 where: short stacking energy: -159.642 Base-Backbone interact. energy: -3.323 local terms energy: -207.831993 where: bonds (distance) C4'-P energy: -45.626 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -42.210 flat angles P-C4'-P energy: -32.123 tors. eta vs tors. theta energy: -45.276 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -774.824726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.824726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.624726 (E_RNA) where: Base-Base interactions energy: -432.288 where: short stacking energy: -167.948 Base-Backbone interact. energy: -3.116 local terms energy: -206.221009 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -41.215 flat angles C4'-P-C4' energy: -44.667 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -48.816 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: 1, replica: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -791.353883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.353883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.953883 (E_RNA) where: Base-Base interactions energy: -436.767 where: short stacking energy: -171.716 Base-Backbone interact. energy: -2.937 local terms energy: -220.250022 where: bonds (distance) C4'-P energy: -46.768 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -44.023 flat angles P-C4'-P energy: -35.751 tors. eta vs tors. theta energy: -49.584 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: 2, replica: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -788.906051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.906051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.706051 (E_RNA) where: Base-Base interactions energy: -436.440 where: short stacking energy: -167.940 Base-Backbone interact. energy: -3.212 local terms energy: -216.054375 where: bonds (distance) C4'-P energy: -46.734 bonds (distance) P-C4' energy: -43.462 flat angles C4'-P-C4' energy: -45.831 flat angles P-C4'-P energy: -32.729 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: 457 Temperature: 1.000000 Total energy: -773.318380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.318380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.518380 (E_RNA) where: Base-Base interactions energy: -425.242 where: short stacking energy: -166.579 Base-Backbone interact. energy: -3.061 local terms energy: -217.216268 where: bonds (distance) C4'-P energy: -48.134 bonds (distance) P-C4' energy: -44.268 flat angles C4'-P-C4' energy: -42.448 flat angles P-C4'-P energy: -35.655 tors. eta vs tors. theta energy: -46.711 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: 4, replica: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -779.036560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.036560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.636560 (E_RNA) where: Base-Base interactions energy: -435.316 where: short stacking energy: -164.038 Base-Backbone interact. energy: -2.993 local terms energy: -209.327788 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -45.416 flat angles C4'-P-C4' energy: -41.968 flat angles P-C4'-P energy: -33.042 tors. eta vs tors. theta energy: -45.040 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: 5, replica: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -777.352260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.352260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.752260 (E_RNA) where: Base-Base interactions energy: -430.966 where: short stacking energy: -160.553 Base-Backbone interact. energy: -3.178 local terms energy: -213.608762 where: bonds (distance) C4'-P energy: -47.119 bonds (distance) P-C4' energy: -45.169 flat angles C4'-P-C4' energy: -43.782 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -44.074 Dist. restrs. and SS energy: -129.600 (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: 457 Temperature: 1.150000 Total energy: -769.396443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.396443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.196443 (E_RNA) where: Base-Base interactions energy: -418.229 where: short stacking energy: -163.703 Base-Backbone interact. energy: -3.594 local terms energy: -214.373848 where: bonds (distance) C4'-P energy: -46.270 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -40.337 flat angles P-C4'-P energy: -37.165 tors. eta vs tors. theta energy: -45.426 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: 7, replica: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -755.809134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.809134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.209134 (E_RNA) where: Base-Base interactions energy: -416.092 where: short stacking energy: -149.133 Base-Backbone interact. energy: -2.937 local terms energy: -207.179521 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -43.121 flat angles C4'-P-C4' energy: -40.933 flat angles P-C4'-P energy: -35.665 tors. eta vs tors. theta energy: -44.030 Dist. restrs. and SS energy: -129.600 (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: 457 Temperature: 1.250000 Total energy: -761.876344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.876344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.076344 (E_RNA) where: Base-Base interactions energy: -423.968 where: short stacking energy: -163.360 Base-Backbone interact. energy: -2.979 local terms energy: -207.129229 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -43.081 flat angles C4'-P-C4' energy: -41.783 flat angles P-C4'-P energy: -32.218 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: 9, replica: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -752.165788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.165788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.965788 (E_RNA) where: Base-Base interactions energy: -417.237 where: short stacking energy: -155.026 Base-Backbone interact. energy: -1.392 local terms energy: -200.336749 where: bonds (distance) C4'-P energy: -45.107 bonds (distance) P-C4' energy: -40.954 flat angles C4'-P-C4' energy: -43.349 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -41.827 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: 10, replica: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -749.869730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.869730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.069730 (E_RNA) where: Base-Base interactions energy: -412.985 where: short stacking energy: -157.970 Base-Backbone interact. energy: -3.023 local terms energy: -206.061974 where: bonds (distance) C4'-P energy: -46.626 bonds (distance) P-C4' energy: -38.037 flat angles C4'-P-C4' energy: -43.883 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -42.738 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: 1, replica: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -781.607945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.607945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.407945 (E_RNA) where: Base-Base interactions energy: -429.293 where: short stacking energy: -162.225 Base-Backbone interact. energy: -2.997 local terms energy: -216.118467 where: bonds (distance) C4'-P energy: -48.294 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -45.190 flat angles P-C4'-P energy: -30.903 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: 2, replica: 3 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -784.078482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.078482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.678482 (E_RNA) where: Base-Base interactions energy: -436.766 where: short stacking energy: -165.581 Base-Backbone interact. energy: -2.953 local terms energy: -212.959472 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -43.993 flat angles C4'-P-C4' energy: -41.575 flat angles P-C4'-P energy: -33.801 tors. eta vs tors. theta energy: -46.905 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: 1 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -772.887039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.887039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.687039 (E_RNA) where: Base-Base interactions energy: -428.051 where: short stacking energy: -160.472 Base-Backbone interact. energy: -3.226 local terms energy: -208.409302 where: bonds (distance) C4'-P energy: -41.973 bonds (distance) P-C4' energy: -43.613 flat angles C4'-P-C4' energy: -42.059 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -46.170 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: 4, replica: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -757.825960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.825960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.425960 (E_RNA) where: Base-Base interactions energy: -414.499 where: short stacking energy: -160.315 Base-Backbone interact. energy: -3.005 local terms energy: -208.922248 where: bonds (distance) C4'-P energy: -46.726 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -43.034 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -46.796 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: 10 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -765.419798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.419798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.019798 (E_RNA) where: Base-Base interactions energy: -423.254 where: short stacking energy: -163.226 Base-Backbone interact. energy: -2.993 local terms energy: -207.772836 where: bonds (distance) C4'-P energy: -47.120 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -43.748 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -44.062 Dist. restrs. and SS energy: -131.400 (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: 458 Temperature: 1.150000 Total energy: -767.007514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.007514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.007514 (E_RNA) where: Base-Base interactions energy: -426.843 where: short stacking energy: -165.978 Base-Backbone interact. energy: -2.964 local terms energy: -211.200154 where: bonds (distance) C4'-P energy: -43.593 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -43.047 flat angles P-C4'-P energy: -34.979 tors. eta vs tors. theta energy: -45.582 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -757.993534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.993534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.793534 (E_RNA) where: Base-Base interactions energy: -416.828 where: short stacking energy: -155.462 Base-Backbone interact. energy: -3.008 local terms energy: -204.957253 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -43.710 flat angles C4'-P-C4' energy: -40.895 flat angles P-C4'-P energy: -33.345 tors. eta vs tors. theta energy: -44.305 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: 8, replica: 5 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -749.103768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.103768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.303768 (E_RNA) where: Base-Base interactions energy: -407.794 where: short stacking energy: -157.598 Base-Backbone interact. energy: -2.993 local terms energy: -210.516520 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -44.295 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -44.589 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: 8 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -761.337302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.337302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.537302 (E_RNA) where: Base-Base interactions energy: -423.377 where: short stacking energy: -158.580 Base-Backbone interact. energy: -3.128 local terms energy: -207.032496 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -42.828 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: -127.800 (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: 458 Temperature: 1.350000 Total energy: -744.994894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.994894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.194894 (E_RNA) where: Base-Base interactions energy: -410.432 where: short stacking energy: -157.979 Base-Backbone interact. energy: -2.703 local terms energy: -204.059370 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -44.098 flat angles C4'-P-C4' energy: -40.916 flat angles P-C4'-P energy: -32.491 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: 1, replica: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -785.960299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.960299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.760299 (E_RNA) where: Base-Base interactions energy: -427.976 where: short stacking energy: -166.250 Base-Backbone interact. energy: -3.193 local terms energy: -221.591854 where: bonds (distance) C4'-P energy: -47.674 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -45.913 flat angles P-C4'-P energy: -35.573 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: 2, replica: 3 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -789.084510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.084510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.684510 (E_RNA) where: Base-Base interactions energy: -439.866 where: short stacking energy: -168.471 Base-Backbone interact. energy: -2.953 local terms energy: -214.866184 where: bonds (distance) C4'-P energy: -43.215 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -41.673 flat angles P-C4'-P energy: -35.285 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: -131.400 (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: 459 Temperature: 1.000000 Total energy: -776.529788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.529788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.329788 (E_RNA) where: Base-Base interactions energy: -427.296 where: short stacking energy: -163.334 Base-Backbone interact. energy: -3.052 local terms energy: -212.981676 where: bonds (distance) C4'-P energy: -46.602 bonds (distance) P-C4' energy: -43.462 flat angles C4'-P-C4' energy: -44.629 flat angles P-C4'-P energy: -32.307 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: 4, replica: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -775.934249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.934249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.534249 (E_RNA) where: Base-Base interactions energy: -429.706 where: short stacking energy: -159.544 Base-Backbone interact. energy: -3.326 local terms energy: -211.502629 where: bonds (distance) C4'-P energy: -44.714 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -44.388 flat angles P-C4'-P energy: -33.715 tors. eta vs tors. theta energy: -43.917 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: 5, replica: 4 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -754.444631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.444631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.244631 (E_RNA) where: Base-Base interactions energy: -403.900 where: short stacking energy: -151.317 Base-Backbone interact. energy: -2.966 local terms energy: -214.378845 where: bonds (distance) C4'-P energy: -47.152 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -45.514 flat angles P-C4'-P energy: -35.798 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: 6, replica: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -761.087618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.087618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.087618 (E_RNA) where: Base-Base interactions energy: -428.909 where: short stacking energy: -164.549 Base-Backbone interact. energy: -4.290 local terms energy: -201.888606 where: bonds (distance) C4'-P energy: -42.977 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -38.216 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -45.590 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -757.073758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.073758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.073758 (E_RNA) where: Base-Base interactions energy: -419.195 where: short stacking energy: -159.013 Base-Backbone interact. energy: -2.618 local terms energy: -209.260680 where: bonds (distance) C4'-P energy: -40.947 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -44.442 flat angles P-C4'-P energy: -33.995 tors. eta vs tors. theta energy: -45.105 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -759.489486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.489486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.089486 (E_RNA) where: Base-Base interactions energy: -419.231 where: short stacking energy: -162.066 Base-Backbone interact. energy: -3.313 local terms energy: -205.545878 where: bonds (distance) C4'-P energy: -45.497 bonds (distance) P-C4' energy: -41.421 flat angles C4'-P-C4' energy: -40.272 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -48.184 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: 9, replica: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -756.625882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.625882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.825882 (E_RNA) where: Base-Base interactions energy: -417.990 where: short stacking energy: -156.281 Base-Backbone interact. energy: -3.098 local terms energy: -207.737655 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -36.700 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: -46.292 Dist. restrs. and SS energy: -127.800 (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: 459 Temperature: 1.350000 Total energy: -740.013863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.013863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.213863 (E_RNA) where: Base-Base interactions energy: -405.317 where: short stacking energy: -156.511 Base-Backbone interact. energy: -3.084 local terms energy: -203.812756 where: bonds (distance) C4'-P energy: -38.203 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -40.697 flat angles P-C4'-P energy: -34.363 tors. eta vs tors. theta energy: -45.957 Dist. restrs. and SS energy: -127.800 (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: 460 Temperature: 0.900000 Total energy: -785.812963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.812963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.412963 (E_RNA) where: Base-Base interactions energy: -430.646 where: short stacking energy: -163.987 Base-Backbone interact. energy: -4.295 local terms energy: -219.471652 where: bonds (distance) C4'-P energy: -47.641 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -45.020 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: -131.400 (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: 460 Temperature: 0.950000 Total energy: -785.343569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.343569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.743569 (E_RNA) where: Base-Base interactions energy: -441.111 where: short stacking energy: -169.852 Base-Backbone interact. energy: -3.056 local terms energy: -211.576726 where: bonds (distance) C4'-P energy: -45.020 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -31.864 tors. eta vs tors. theta energy: -49.371 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: 3, replica: 1 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -789.361630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.361630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.961630 (E_RNA) where: Base-Base interactions energy: -432.336 where: short stacking energy: -171.506 Base-Backbone interact. energy: -4.736 local terms energy: -220.890474 where: bonds (distance) C4'-P energy: -47.406 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -44.443 flat angles P-C4'-P energy: -34.305 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: -131.400 (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: 460 Temperature: 1.050000 Total energy: -776.336176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.336176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.936176 (E_RNA) where: Base-Base interactions energy: -427.223 where: short stacking energy: -167.842 Base-Backbone interact. energy: -2.995 local terms energy: -214.718141 where: bonds (distance) C4'-P energy: -48.072 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -33.382 tors. eta vs tors. theta energy: -45.799 Dist. restrs. and SS energy: -131.400 (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: 460 Temperature: 1.100000 Total energy: -768.301212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.301212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.901212 (E_RNA) where: Base-Base interactions energy: -420.750 where: short stacking energy: -170.094 Base-Backbone interact. energy: -3.074 local terms energy: -213.077596 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -43.078 flat angles P-C4'-P energy: -32.928 tors. eta vs tors. theta energy: -46.541 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: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -765.182812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.182812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.782812 (E_RNA) where: Base-Base interactions energy: -423.140 where: short stacking energy: -154.814 Base-Backbone interact. energy: -2.556 local terms energy: -208.087508 where: bonds (distance) C4'-P energy: -40.972 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -41.825 flat angles P-C4'-P energy: -35.124 tors. eta vs tors. theta energy: -45.442 Dist. restrs. and SS energy: -131.400 (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: 460 Temperature: 1.200000 Total energy: -758.717917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.717917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.317917 (E_RNA) where: Base-Base interactions energy: -413.670 where: short stacking energy: -158.989 Base-Backbone interact. energy: -3.045 local terms energy: -210.603533 where: bonds (distance) C4'-P energy: -46.921 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -44.411 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -43.857 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: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -751.826183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.826183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.826183 (E_RNA) where: Base-Base interactions energy: -414.623 where: short stacking energy: -169.743 Base-Backbone interact. energy: -2.722 local terms energy: -208.481268 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -41.906 flat angles P-C4'-P energy: -32.589 tors. eta vs tors. theta energy: -46.190 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -740.718788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.718788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.318788 (E_RNA) where: Base-Base interactions energy: -399.246 where: short stacking energy: -153.614 Base-Backbone interact. energy: -3.143 local terms energy: -206.930141 where: bonds (distance) C4'-P energy: -43.004 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -44.968 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -43.107 Dist. restrs. and SS energy: -131.400 (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: 460 Temperature: 1.350000 Total energy: -751.376515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.376515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.776515 (E_RNA) where: Base-Base interactions energy: -413.029 where: short stacking energy: -156.365 Base-Backbone interact. energy: -2.606 local terms energy: -206.141372 where: bonds (distance) C4'-P energy: -42.964 bonds (distance) P-C4' energy: -40.155 flat angles C4'-P-C4' energy: -39.703 flat angles P-C4'-P energy: -35.963 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: -129.600 (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: 461 Temperature: 0.900000 Total energy: -787.741705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.741705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.541705 (E_RNA) where: Base-Base interactions energy: -438.774 where: short stacking energy: -170.093 Base-Backbone interact. energy: -3.000 local terms energy: -212.768165 where: bonds (distance) C4'-P energy: -46.408 bonds (distance) P-C4' energy: -41.793 flat angles C4'-P-C4' energy: -44.578 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -48.075 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: 2, replica: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -781.309951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.309951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.909951 (E_RNA) where: Base-Base interactions energy: -434.096 where: short stacking energy: -169.073 Base-Backbone interact. energy: -3.066 local terms energy: -212.747287 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -32.448 tors. eta vs tors. theta energy: -50.137 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: 3, replica: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -779.740735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.740735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.340735 (E_RNA) where: Base-Base interactions energy: -431.474 where: short stacking energy: -172.155 Base-Backbone interact. energy: -2.972 local terms energy: -213.894364 where: bonds (distance) C4'-P energy: -48.336 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -34.234 tors. eta vs tors. theta energy: -46.619 Dist. restrs. and SS energy: -131.400 (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: 461 Temperature: 1.050000 Total energy: -774.753973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.753973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.353973 (E_RNA) where: Base-Base interactions energy: -431.847 where: short stacking energy: -165.147 Base-Backbone interact. energy: -2.590 local terms energy: -208.917094 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -40.443 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -46.090 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: 5, replica: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -773.511048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.511048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.111048 (E_RNA) where: Base-Base interactions energy: -425.947 where: short stacking energy: -166.104 Base-Backbone interact. energy: -2.936 local terms energy: -213.228553 where: bonds (distance) C4'-P energy: -46.478 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -46.587 flat angles P-C4'-P energy: -33.600 tors. eta vs tors. theta energy: -45.453 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: 6, replica: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -763.063539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.063539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.663539 (E_RNA) where: Base-Base interactions energy: -420.289 where: short stacking energy: -160.336 Base-Backbone interact. energy: -3.200 local terms energy: -208.174726 where: bonds (distance) C4'-P energy: -42.409 bonds (distance) P-C4' energy: -45.702 flat angles C4'-P-C4' energy: -43.364 flat angles P-C4'-P energy: -30.680 tors. eta vs tors. theta energy: -46.020 Dist. restrs. and SS energy: -131.400 (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: 461 Temperature: 1.200000 Total energy: -760.679927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.679927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.279927 (E_RNA) where: Base-Base interactions energy: -425.041 where: short stacking energy: -161.652 Base-Backbone interact. energy: -2.725 local terms energy: -201.514005 where: bonds (distance) C4'-P energy: -47.521 bonds (distance) P-C4' energy: -38.888 flat angles C4'-P-C4' energy: -40.811 flat angles P-C4'-P energy: -32.059 tors. eta vs tors. theta energy: -42.235 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: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -756.988010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.988010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.588010 (E_RNA) where: Base-Base interactions energy: -414.853 where: short stacking energy: -151.782 Base-Backbone interact. energy: -2.700 local terms energy: -208.035409 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -40.236 flat angles P-C4'-P energy: -32.455 tors. eta vs tors. theta energy: -44.472 Dist. restrs. and SS energy: -131.400 (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: 461 Temperature: 1.300000 Total energy: -749.159096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.159096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.959096 (E_RNA) where: Base-Base interactions energy: -417.267 where: short stacking energy: -159.329 Base-Backbone interact. energy: -3.083 local terms energy: -204.609744 where: bonds (distance) C4'-P energy: -44.802 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -41.368 flat angles P-C4'-P energy: -32.214 tors. eta vs tors. theta energy: -45.023 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -759.079135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.079135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.879135 (E_RNA) where: Base-Base interactions energy: -410.219 where: short stacking energy: -157.838 Base-Backbone interact. energy: -3.142 local terms energy: -212.517349 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -41.830 flat angles P-C4'-P energy: -33.390 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: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -788.513036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.513036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.113036 (E_RNA) where: Base-Base interactions energy: -437.528 where: short stacking energy: -168.008 Base-Backbone interact. energy: -3.001 local terms energy: -216.584560 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -48.380 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: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -789.742163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.742163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.342163 (E_RNA) where: Base-Base interactions energy: -439.625 where: short stacking energy: -173.000 Base-Backbone interact. energy: -3.012 local terms energy: -215.705316 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -42.968 flat angles C4'-P-C4' energy: -45.509 flat angles P-C4'-P energy: -33.282 tors. eta vs tors. theta energy: -48.413 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: 3, replica: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -776.744630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.744630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.344630 (E_RNA) where: Base-Base interactions energy: -432.916 where: short stacking energy: -167.266 Base-Backbone interact. energy: -3.017 local terms energy: -209.411562 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -39.158 flat angles P-C4'-P energy: -34.423 tors. eta vs tors. theta energy: -48.554 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: 4, replica: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -776.271223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.271223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.871223 (E_RNA) where: Base-Base interactions energy: -431.711 where: short stacking energy: -162.730 Base-Backbone interact. energy: -2.788 local terms energy: -210.371935 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -36.704 flat angles P-C4'-P energy: -36.119 tors. eta vs tors. theta energy: -49.596 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: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -766.517890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.517890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.117890 (E_RNA) where: Base-Base interactions energy: -420.075 where: short stacking energy: -158.795 Base-Backbone interact. energy: -3.018 local terms energy: -212.024923 where: bonds (distance) C4'-P energy: -47.460 bonds (distance) P-C4' energy: -42.555 flat angles C4'-P-C4' energy: -45.268 flat angles P-C4'-P energy: -30.897 tors. eta vs tors. theta energy: -45.845 Dist. restrs. and SS energy: -131.400 (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: 462 Temperature: 1.150000 Total energy: -770.303071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.303071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.703071 (E_RNA) where: Base-Base interactions energy: -428.738 where: short stacking energy: -165.816 Base-Backbone interact. energy: -4.083 local terms energy: -207.881689 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -43.227 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -44.859 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: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -762.251492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.251492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.251492 (E_RNA) where: Base-Base interactions energy: -426.266 where: short stacking energy: -160.481 Base-Backbone interact. energy: -2.876 local terms energy: -207.109401 where: bonds (distance) C4'-P energy: -46.046 bonds (distance) P-C4' energy: -40.254 flat angles C4'-P-C4' energy: -42.702 flat angles P-C4'-P energy: -31.985 tors. eta vs tors. theta energy: -46.123 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -756.572034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.572034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.172034 (E_RNA) where: Base-Base interactions energy: -415.464 where: short stacking energy: -162.589 Base-Backbone interact. energy: -3.101 local terms energy: -206.607062 where: bonds (distance) C4'-P energy: -43.529 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -41.801 flat angles P-C4'-P energy: -30.233 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: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -757.512211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.512211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.312211 (E_RNA) where: Base-Base interactions energy: -416.126 where: short stacking energy: -157.940 Base-Backbone interact. energy: -2.997 local terms energy: -205.189845 where: bonds (distance) C4'-P energy: -46.404 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -40.904 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -43.922 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: 10, replica: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -742.346908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.346908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.146908 (E_RNA) where: Base-Base interactions energy: -410.011 where: short stacking energy: -149.109 Base-Backbone interact. energy: -3.024 local terms energy: -205.111985 where: bonds (distance) C4'-P energy: -45.548 bonds (distance) P-C4' energy: -39.650 flat angles C4'-P-C4' energy: -46.149 flat angles P-C4'-P energy: -31.583 tors. eta vs tors. theta energy: -42.182 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -788.556627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.556627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.356627 (E_RNA) where: Base-Base interactions energy: -436.537 where: short stacking energy: -170.635 Base-Backbone interact. energy: -3.871 local terms energy: -214.948911 where: bonds (distance) C4'-P energy: -46.609 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -44.796 flat angles P-C4'-P energy: -30.881 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: -133.200 (S_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: 463 Temperature: 0.950000 Total energy: -779.506375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.506375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.306375 (E_RNA) where: Base-Base interactions energy: -433.193 where: short stacking energy: -171.107 Base-Backbone interact. energy: -3.104 local terms energy: -210.009697 where: bonds (distance) C4'-P energy: -45.207 bonds (distance) P-C4' energy: -44.186 flat angles C4'-P-C4' energy: -36.777 flat angles P-C4'-P energy: -33.789 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: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -786.878305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.878305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.478305 (E_RNA) where: Base-Base interactions energy: -437.113 where: short stacking energy: -168.160 Base-Backbone interact. energy: -3.145 local terms energy: -215.219791 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -42.436 flat angles C4'-P-C4' energy: -44.971 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -48.375 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: 4, replica: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -777.622607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.622607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.422607 (E_RNA) where: Base-Base interactions energy: -424.306 where: short stacking energy: -166.607 Base-Backbone interact. energy: -3.670 local terms energy: -216.446205 where: bonds (distance) C4'-P energy: -46.059 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -44.254 flat angles P-C4'-P energy: -34.271 tors. eta vs tors. theta energy: -48.656 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: 5, replica: 3 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -773.069427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.069427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.469427 (E_RNA) where: Base-Base interactions energy: -424.500 where: short stacking energy: -161.220 Base-Backbone interact. energy: -3.002 local terms energy: -215.967579 where: bonds (distance) C4'-P energy: -46.222 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -43.902 flat angles P-C4'-P energy: -35.968 tors. eta vs tors. theta energy: -45.516 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: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -763.801750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.801750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.601750 (E_RNA) where: Base-Base interactions energy: -426.901 where: short stacking energy: -168.363 Base-Backbone interact. energy: -2.993 local terms energy: -200.707852 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -39.274 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -45.760 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: 7, replica: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -756.620318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.620318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.220318 (E_RNA) where: Base-Base interactions energy: -412.010 where: short stacking energy: -159.694 Base-Backbone interact. energy: -2.962 local terms energy: -210.248083 where: bonds (distance) C4'-P energy: -43.871 bonds (distance) P-C4' energy: -42.630 flat angles C4'-P-C4' energy: -44.713 flat angles P-C4'-P energy: -32.743 tors. eta vs tors. theta energy: -46.292 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: 8 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -760.996209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.996209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.396209 (E_RNA) where: Base-Base interactions energy: -426.919 where: short stacking energy: -166.128 Base-Backbone interact. energy: -2.936 local terms energy: -201.541697 where: bonds (distance) C4'-P energy: -42.649 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -38.826 flat angles P-C4'-P energy: -31.355 tors. eta vs tors. theta energy: -45.294 Dist. restrs. and SS energy: -129.600 (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: 463 Temperature: 1.300000 Total energy: -754.003504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.003504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.203504 (E_RNA) where: Base-Base interactions energy: -415.062 where: short stacking energy: -154.940 Base-Backbone interact. energy: -1.304 local terms energy: -209.836980 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -42.737 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -47.037 Dist. restrs. and SS energy: -127.800 (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: 463 Temperature: 1.350000 Total energy: -759.747771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.747771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.747771 (E_RNA) where: Base-Base interactions energy: -427.115 where: short stacking energy: -162.579 Base-Backbone interact. energy: -3.114 local terms energy: -203.518026 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -44.930 flat angles C4'-P-C4' energy: -39.463 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -777.374501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.374501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.974501 (E_RNA) where: Base-Base interactions energy: -435.597 where: short stacking energy: -173.792 Base-Backbone interact. energy: -2.642 local terms energy: -207.735170 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -38.478 flat angles C4'-P-C4' energy: -46.671 flat angles P-C4'-P energy: -31.317 tors. eta vs tors. theta energy: -45.806 Dist. restrs. and SS energy: -131.400 (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: 464 Temperature: 0.950000 Total energy: -787.003965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.003965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.603965 (E_RNA) where: Base-Base interactions energy: -441.513 where: short stacking energy: -170.684 Base-Backbone interact. energy: -2.622 local terms energy: -211.469159 where: bonds (distance) C4'-P energy: -45.594 bonds (distance) P-C4' energy: -43.011 flat angles C4'-P-C4' energy: -43.691 flat angles P-C4'-P energy: -32.562 tors. eta vs tors. theta energy: -46.612 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: 3, replica: 5 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -779.412896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.412896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.012896 (E_RNA) where: Base-Base interactions energy: -427.159 where: short stacking energy: -168.320 Base-Backbone interact. energy: -3.667 local terms energy: -217.187219 where: bonds (distance) C4'-P energy: -48.428 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -46.596 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -45.822 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: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -779.066404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.066404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.666404 (E_RNA) where: Base-Base interactions energy: -433.428 where: short stacking energy: -168.751 Base-Backbone interact. energy: -2.970 local terms energy: -211.268281 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -43.062 flat angles P-C4'-P energy: -33.088 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: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -766.199030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.199030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.799030 (E_RNA) where: Base-Base interactions energy: -432.039 where: short stacking energy: -165.220 Base-Backbone interact. energy: -3.698 local terms energy: -199.061833 where: bonds (distance) C4'-P energy: -40.781 bonds (distance) P-C4' energy: -39.887 flat angles C4'-P-C4' energy: -40.809 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -43.656 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: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -759.100042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.100042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.300042 (E_RNA) where: Base-Base interactions energy: -424.866 where: short stacking energy: -159.844 Base-Backbone interact. energy: -2.966 local terms energy: -203.467991 where: bonds (distance) C4'-P energy: -44.098 bonds (distance) P-C4' energy: -41.865 flat angles C4'-P-C4' energy: -43.988 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -45.558 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: 7, replica: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -754.792284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.792284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.192284 (E_RNA) where: Base-Base interactions energy: -412.289 where: short stacking energy: -154.270 Base-Backbone interact. energy: -3.081 local terms energy: -209.822414 where: bonds (distance) C4'-P energy: -45.679 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -33.312 tors. eta vs tors. theta energy: -46.306 Dist. restrs. and SS energy: -129.600 (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: 464 Temperature: 1.250000 Total energy: -752.257358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.257358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.257358 (E_RNA) where: Base-Base interactions energy: -412.619 where: short stacking energy: -162.857 Base-Backbone interact. energy: -3.089 local terms energy: -210.549030 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -42.631 flat angles P-C4'-P energy: -35.525 tors. eta vs tors. theta energy: -47.340 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -751.303595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.303595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.903595 (E_RNA) where: Base-Base interactions energy: -412.736 where: short stacking energy: -159.947 Base-Backbone interact. energy: -3.120 local terms energy: -204.047789 where: bonds (distance) C4'-P energy: -39.312 bonds (distance) P-C4' energy: -41.840 flat angles C4'-P-C4' energy: -42.120 flat angles P-C4'-P energy: -34.247 tors. eta vs tors. theta energy: -46.529 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: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -746.783202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.783202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.983202 (E_RNA) where: Base-Base interactions energy: -422.970 where: short stacking energy: -154.536 Base-Backbone interact. energy: -3.325 local terms energy: -192.687951 where: bonds (distance) C4'-P energy: -39.626 bonds (distance) P-C4' energy: -41.322 flat angles C4'-P-C4' energy: -38.637 flat angles P-C4'-P energy: -29.425 tors. eta vs tors. theta energy: -43.677 Dist. restrs. and SS energy: -127.800 (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: 465 Temperature: 0.900000 Total energy: -781.172363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.172363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.772363 (E_RNA) where: Base-Base interactions energy: -435.954 where: short stacking energy: -164.037 Base-Backbone interact. energy: -2.980 local terms energy: -210.838593 where: bonds (distance) C4'-P energy: -45.744 bonds (distance) P-C4' energy: -41.854 flat angles C4'-P-C4' energy: -43.897 flat angles P-C4'-P energy: -34.001 tors. eta vs tors. theta energy: -45.342 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: 2, replica: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -783.805307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.805307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.405307 (E_RNA) where: Base-Base interactions energy: -435.402 where: short stacking energy: -165.414 Base-Backbone interact. energy: -2.969 local terms energy: -214.033701 where: bonds (distance) C4'-P energy: -46.201 bonds (distance) P-C4' energy: -42.959 flat angles C4'-P-C4' energy: -43.620 flat angles P-C4'-P energy: -33.389 tors. eta vs tors. theta energy: -47.865 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: 3, replica: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -770.529534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.529534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.129534 (E_RNA) where: Base-Base interactions energy: -418.472 where: short stacking energy: -158.412 Base-Backbone interact. energy: -4.278 local terms energy: -216.379461 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -43.658 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -34.604 tors. eta vs tors. theta energy: -48.163 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: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -777.433486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.433486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.033486 (E_RNA) where: Base-Base interactions energy: -429.596 where: short stacking energy: -165.162 Base-Backbone interact. energy: -1.975 local terms energy: -214.463039 where: bonds (distance) C4'-P energy: -45.874 bonds (distance) P-C4' energy: -39.718 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -35.957 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: -131.400 (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: 465 Temperature: 1.100000 Total energy: -776.966937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.966937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.566937 (E_RNA) where: Base-Base interactions energy: -434.736 where: short stacking energy: -171.047 Base-Backbone interact. energy: -1.700 local terms energy: -209.130887 where: bonds (distance) C4'-P energy: -45.042 bonds (distance) P-C4' energy: -36.525 flat angles C4'-P-C4' energy: -42.620 flat angles P-C4'-P energy: -35.370 tors. eta vs tors. theta energy: -49.574 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: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -770.055512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.055512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.655512 (E_RNA) where: Base-Base interactions energy: -428.283 where: short stacking energy: -166.046 Base-Backbone interact. energy: -3.077 local terms energy: -207.295657 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -39.065 flat angles P-C4'-P energy: -35.284 tors. eta vs tors. theta energy: -46.740 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: 7, replica: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -764.180689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.180689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.980689 (E_RNA) where: Base-Base interactions energy: -418.255 where: short stacking energy: -161.519 Base-Backbone interact. energy: -3.055 local terms energy: -209.670886 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -43.924 flat angles C4'-P-C4' energy: -43.912 flat angles P-C4'-P energy: -32.529 tors. eta vs tors. theta energy: -44.083 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: 8, replica: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -767.832874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.832874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.432874 (E_RNA) where: Base-Base interactions energy: -425.238 where: short stacking energy: -162.193 Base-Backbone interact. energy: -3.060 local terms energy: -208.135540 where: bonds (distance) C4'-P energy: -43.878 bonds (distance) P-C4' energy: -40.347 flat angles C4'-P-C4' energy: -42.459 flat angles P-C4'-P energy: -34.434 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: -131.400 (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: 465 Temperature: 1.300000 Total energy: -764.980007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.980007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.580007 (E_RNA) where: Base-Base interactions energy: -418.528 where: short stacking energy: -159.784 Base-Backbone interact. energy: -2.815 local terms energy: -212.237079 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -46.124 flat angles P-C4'-P energy: -33.934 tors. eta vs tors. theta energy: -46.235 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: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -742.969164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.969164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.169164 (E_RNA) where: Base-Base interactions energy: -418.719 where: short stacking energy: -155.051 Base-Backbone interact. energy: -4.068 local terms energy: -192.381982 where: bonds (distance) C4'-P energy: -38.781 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -36.591 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -47.837 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: 1, replica: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -788.708768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.708768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.308768 (E_RNA) where: Base-Base interactions energy: -433.976 where: short stacking energy: -169.379 Base-Backbone interact. energy: -3.021 local terms energy: -220.311887 where: bonds (distance) C4'-P energy: -46.966 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -45.989 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -48.948 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: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -777.448450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.448450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.048450 (E_RNA) where: Base-Base interactions energy: -431.348 where: short stacking energy: -170.531 Base-Backbone interact. energy: -2.976 local terms energy: -211.724953 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -47.137 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: 3, replica: 3 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -776.733701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.733701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.333701 (E_RNA) where: Base-Base interactions energy: -430.206 where: short stacking energy: -168.598 Base-Backbone interact. energy: -2.952 local terms energy: -212.176294 where: bonds (distance) C4'-P energy: -46.676 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -43.493 flat angles P-C4'-P energy: -33.655 tors. eta vs tors. theta energy: -47.227 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: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -779.952885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.952885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.752885 (E_RNA) where: Base-Base interactions energy: -426.029 where: short stacking energy: -165.987 Base-Backbone interact. energy: -3.029 local terms energy: -217.695219 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -42.517 flat angles C4'-P-C4' energy: -45.713 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -47.647 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: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -773.029666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.029666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.429666 (E_RNA) where: Base-Base interactions energy: -433.152 where: short stacking energy: -171.729 Base-Backbone interact. energy: -3.815 local terms energy: -206.462605 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -43.310 flat angles C4'-P-C4' energy: -37.288 flat angles P-C4'-P energy: -35.329 tors. eta vs tors. theta energy: -48.111 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: 6, replica: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -771.676793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.676793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.276793 (E_RNA) where: Base-Base interactions energy: -430.945 where: short stacking energy: -163.981 Base-Backbone interact. energy: -4.000 local terms energy: -205.331522 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -41.261 flat angles P-C4'-P energy: -33.971 tors. eta vs tors. theta energy: -44.368 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: 7, replica: 9 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -764.242900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.242900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.042900 (E_RNA) where: Base-Base interactions energy: -420.581 where: short stacking energy: -156.756 Base-Backbone interact. energy: -2.451 local terms energy: -208.010679 where: bonds (distance) C4'-P energy: -46.847 bonds (distance) P-C4' energy: -38.074 flat angles C4'-P-C4' energy: -45.067 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -44.600 Dist. restrs. and SS energy: -133.200 (S_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: 466 Temperature: 1.250000 Total energy: -772.142361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.142361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.542361 (E_RNA) where: Base-Base interactions energy: -421.941 where: short stacking energy: -164.348 Base-Backbone interact. energy: -5.373 local terms energy: -215.228367 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -45.591 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: -129.600 (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: 466 Temperature: 1.300000 Total energy: -747.642136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.642136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.642136 (E_RNA) where: Base-Base interactions energy: -413.031 where: short stacking energy: -155.867 Base-Backbone interact. energy: -3.684 local terms energy: -204.927264 where: bonds (distance) C4'-P energy: -45.578 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -39.791 flat angles P-C4'-P energy: -33.713 tors. eta vs tors. theta energy: -43.765 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -753.208277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.208277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.008277 (E_RNA) where: Base-Base interactions energy: -404.714 where: short stacking energy: -146.118 Base-Backbone interact. energy: -3.522 local terms energy: -211.772791 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -44.617 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -35.540 tors. eta vs tors. theta energy: -43.507 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: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -786.502509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.502509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.902509 (E_RNA) where: Base-Base interactions energy: -438.302 where: short stacking energy: -174.353 Base-Backbone interact. energy: -3.068 local terms energy: -215.532360 where: bonds (distance) C4'-P energy: -46.383 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -46.280 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -47.086 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: 2, replica: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -782.974321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.974321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.574321 (E_RNA) where: Base-Base interactions energy: -437.391 where: short stacking energy: -168.722 Base-Backbone interact. energy: -2.940 local terms energy: -211.242503 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -44.976 flat angles P-C4'-P energy: -32.791 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: 3, replica: 3 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -769.677611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.677611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.477611 (E_RNA) where: Base-Base interactions energy: -420.821 where: short stacking energy: -158.635 Base-Backbone interact. energy: -2.997 local terms energy: -212.659414 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -43.092 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -44.749 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: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -782.587977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.587977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.387977 (E_RNA) where: Base-Base interactions energy: -432.157 where: short stacking energy: -171.111 Base-Backbone interact. energy: -2.979 local terms energy: -214.251631 where: bonds (distance) C4'-P energy: -44.727 bonds (distance) P-C4' energy: -43.315 flat angles C4'-P-C4' energy: -43.921 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -49.464 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: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -767.054238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.054238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.254238 (E_RNA) where: Base-Base interactions energy: -426.688 where: short stacking energy: -167.350 Base-Backbone interact. energy: -3.010 local terms energy: -209.555385 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -41.998 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -34.896 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: 6, replica: 9 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -767.093449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.093449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.293449 (E_RNA) where: Base-Base interactions energy: -426.235 where: short stacking energy: -160.347 Base-Backbone interact. energy: -2.975 local terms energy: -210.083578 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -42.689 flat angles P-C4'-P energy: -33.603 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: 7, replica: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -758.506572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.506572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.106572 (E_RNA) where: Base-Base interactions energy: -418.985 where: short stacking energy: -166.026 Base-Backbone interact. energy: -3.020 local terms energy: -205.102547 where: bonds (distance) C4'-P energy: -45.057 bonds (distance) P-C4' energy: -38.724 flat angles C4'-P-C4' energy: -42.277 flat angles P-C4'-P energy: -32.233 tors. eta vs tors. theta energy: -46.812 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: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -761.244086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.244086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.844086 (E_RNA) where: Base-Base interactions energy: -420.061 where: short stacking energy: -161.392 Base-Backbone interact. energy: -3.409 local terms energy: -206.374618 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -40.048 flat angles C4'-P-C4' energy: -39.319 flat angles P-C4'-P energy: -34.753 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: -131.400 (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: 467 Temperature: 1.300000 Total energy: -741.328871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.328871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.328871 (E_RNA) where: Base-Base interactions energy: -402.793 where: short stacking energy: -156.547 Base-Backbone interact. energy: -4.042 local terms energy: -208.493780 where: bonds (distance) C4'-P energy: -48.018 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -44.849 flat angles P-C4'-P energy: -34.609 tors. eta vs tors. theta energy: -41.075 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -744.610416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.610416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.210416 (E_RNA) where: Base-Base interactions energy: -398.702 where: short stacking energy: -151.936 Base-Backbone interact. energy: -2.958 local terms energy: -211.550606 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -45.656 flat angles C4'-P-C4' energy: -44.702 flat angles P-C4'-P energy: -32.744 tors. eta vs tors. theta energy: -42.741 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: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -782.447669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.447669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.047669 (E_RNA) where: Base-Base interactions energy: -438.417 where: short stacking energy: -171.721 Base-Backbone interact. energy: -3.012 local terms energy: -209.618936 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -39.240 flat angles P-C4'-P energy: -31.678 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: -131.400 (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: 468 Temperature: 0.950000 Total energy: -776.871711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.871711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.471711 (E_RNA) where: Base-Base interactions energy: -427.063 where: short stacking energy: -165.962 Base-Backbone interact. energy: -3.036 local terms energy: -215.372079 where: bonds (distance) C4'-P energy: -48.108 bonds (distance) P-C4' energy: -41.529 flat angles C4'-P-C4' energy: -44.114 flat angles P-C4'-P energy: -34.256 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: -131.400 (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: 468 Temperature: 1.000000 Total energy: -776.889077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.889077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.689077 (E_RNA) where: Base-Base interactions energy: -428.842 where: short stacking energy: -169.182 Base-Backbone interact. energy: -2.957 local terms energy: -211.889473 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -44.203 flat angles C4'-P-C4' energy: -44.411 flat angles P-C4'-P energy: -35.711 tors. eta vs tors. theta energy: -44.618 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: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -773.458216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.458216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.258216 (E_RNA) where: Base-Base interactions energy: -434.066 where: short stacking energy: -174.881 Base-Backbone interact. energy: -3.027 local terms energy: -203.165251 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -39.938 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -46.749 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: 5, replica: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -767.350314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.350314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.350314 (E_RNA) where: Base-Base interactions energy: -433.338 where: short stacking energy: -166.323 Base-Backbone interact. energy: -0.517 local terms energy: -207.495500 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -40.978 flat angles C4'-P-C4' energy: -43.854 flat angles P-C4'-P energy: -32.983 tors. eta vs tors. theta energy: -43.869 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -774.449936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.449936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.049936 (E_RNA) where: Base-Base interactions energy: -423.001 where: short stacking energy: -164.215 Base-Backbone interact. energy: -2.937 local terms energy: -217.112259 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -44.107 flat angles P-C4'-P energy: -35.608 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: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -761.905907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.905907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.505907 (E_RNA) where: Base-Base interactions energy: -417.924 where: short stacking energy: -157.695 Base-Backbone interact. energy: -3.679 local terms energy: -208.902408 where: bonds (distance) C4'-P energy: -45.638 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -43.678 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -44.964 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: 7 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -751.948103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.948103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.548103 (E_RNA) where: Base-Base interactions energy: -408.032 where: short stacking energy: -153.497 Base-Backbone interact. energy: -2.107 local terms energy: -210.409868 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -39.853 flat angles C4'-P-C4' energy: -46.887 flat angles P-C4'-P energy: -33.136 tors. eta vs tors. theta energy: -45.498 Dist. restrs. and SS energy: -131.400 (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: 468 Temperature: 1.300000 Total energy: -747.289789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.289789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.089789 (E_RNA) where: Base-Base interactions energy: -402.588 where: short stacking energy: -152.515 Base-Backbone interact. energy: -3.505 local terms energy: -207.997198 where: bonds (distance) C4'-P energy: -44.004 bonds (distance) P-C4' energy: -43.634 flat angles C4'-P-C4' energy: -42.234 flat angles P-C4'-P energy: -33.901 tors. eta vs tors. theta energy: -44.224 Dist. restrs. and SS energy: -133.200 (S_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: -758.761126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.761126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.561126 (E_RNA) where: Base-Base interactions energy: -412.078 where: short stacking energy: -157.834 Base-Backbone interact. energy: -3.168 local terms energy: -210.315377 where: bonds (distance) C4'-P energy: -43.142 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -44.319 flat angles P-C4'-P energy: -36.758 tors. eta vs tors. theta energy: -45.718 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: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -785.160977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.160977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.960977 (E_RNA) where: Base-Base interactions energy: -429.933 where: short stacking energy: -168.652 Base-Backbone interact. energy: -2.885 local terms energy: -219.143581 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -47.298 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: -46.205 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: 2, replica: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -775.488418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.488418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.088418 (E_RNA) where: Base-Base interactions energy: -423.329 where: short stacking energy: -153.699 Base-Backbone interact. energy: -3.472 local terms energy: -217.287826 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -43.681 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -48.185 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: 3, replica: 10 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -769.372202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.372202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.972202 (E_RNA) where: Base-Base interactions energy: -428.019 where: short stacking energy: -168.155 Base-Backbone interact. energy: -2.891 local terms energy: -207.062531 where: bonds (distance) C4'-P energy: -43.075 bonds (distance) P-C4' energy: -42.907 flat angles C4'-P-C4' energy: -44.157 flat angles P-C4'-P energy: -30.483 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: -131.400 (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: 469 Temperature: 1.050000 Total energy: -774.589365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.589365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.389365 (E_RNA) where: Base-Base interactions energy: -426.689 where: short stacking energy: -164.321 Base-Backbone interact. energy: -2.995 local terms energy: -211.705373 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -44.109 flat angles P-C4'-P energy: -32.022 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: 5, replica: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -769.693632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.693632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.293632 (E_RNA) where: Base-Base interactions energy: -424.659 where: short stacking energy: -159.874 Base-Backbone interact. energy: -3.012 local terms energy: -210.622912 where: bonds (distance) C4'-P energy: -44.569 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -43.049 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -45.018 Dist. restrs. and SS energy: -131.400 (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: 469 Temperature: 1.150000 Total energy: -773.007010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.007010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.807010 (E_RNA) where: Base-Base interactions energy: -427.153 where: short stacking energy: -167.146 Base-Backbone interact. energy: -3.367 local terms energy: -209.287609 where: bonds (distance) C4'-P energy: -47.868 bonds (distance) P-C4' energy: -40.734 flat angles C4'-P-C4' energy: -44.167 flat angles P-C4'-P energy: -30.832 tors. eta vs tors. theta energy: -45.686 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: 7, replica: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -761.500367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.500367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.100367 (E_RNA) where: Base-Base interactions energy: -419.856 where: short stacking energy: -158.757 Base-Backbone interact. energy: -2.936 local terms energy: -207.308917 where: bonds (distance) C4'-P energy: -42.967 bonds (distance) P-C4' energy: -39.700 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -32.195 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: -131.400 (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: 469 Temperature: 1.250000 Total energy: -756.747796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.747796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.147796 (E_RNA) where: Base-Base interactions energy: -419.761 where: short stacking energy: -155.696 Base-Backbone interact. energy: -3.011 local terms energy: -204.375987 where: bonds (distance) C4'-P energy: -44.254 bonds (distance) P-C4' energy: -39.766 flat angles C4'-P-C4' energy: -40.081 flat angles P-C4'-P energy: -34.920 tors. eta vs tors. theta energy: -45.355 Dist. restrs. and SS energy: -129.600 (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: 469 Temperature: 1.300000 Total energy: -753.506762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.506762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.706762 (E_RNA) where: Base-Base interactions energy: -421.315 where: short stacking energy: -159.914 Base-Backbone interact. energy: -1.882 local terms energy: -202.509522 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -40.548 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: -44.586 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: 10, replica: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -752.354296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.354296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.954296 (E_RNA) where: Base-Base interactions energy: -410.072 where: short stacking energy: -153.099 Base-Backbone interact. energy: -3.185 local terms energy: -207.697542 where: bonds (distance) C4'-P energy: -45.088 bonds (distance) P-C4' energy: -40.190 flat angles C4'-P-C4' energy: -42.954 flat angles P-C4'-P energy: -35.121 tors. eta vs tors. theta energy: -44.344 Dist. restrs. and SS energy: -131.400 (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: 470 Temperature: 0.900000 Total energy: -781.679120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.679120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.279120 (E_RNA) where: Base-Base interactions energy: -434.277 where: short stacking energy: -168.001 Base-Backbone interact. energy: -2.597 local terms energy: -213.404584 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -40.792 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -46.577 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: 2, replica: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -771.539138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.539138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.339138 (E_RNA) where: Base-Base interactions energy: -425.463 where: short stacking energy: -160.412 Base-Backbone interact. energy: -3.173 local terms energy: -209.702861 where: bonds (distance) C4'-P energy: -45.497 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -44.303 flat angles P-C4'-P energy: -29.137 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: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -772.303430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.303430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.903430 (E_RNA) where: Base-Base interactions energy: -425.399 where: short stacking energy: -167.485 Base-Backbone interact. energy: -2.743 local terms energy: -212.761276 where: bonds (distance) C4'-P energy: -44.353 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -45.308 flat angles P-C4'-P energy: -31.426 tors. eta vs tors. theta energy: -48.460 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: 4, replica: 10 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -761.403918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.403918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.003918 (E_RNA) where: Base-Base interactions energy: -428.047 where: short stacking energy: -157.262 Base-Backbone interact. energy: -3.301 local terms energy: -198.656533 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -39.232 flat angles C4'-P-C4' energy: -41.956 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -42.601 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: 5, replica: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -771.049497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.049497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.249497 (E_RNA) where: Base-Base interactions energy: -428.623 where: short stacking energy: -163.668 Base-Backbone interact. energy: -3.546 local terms energy: -211.081153 where: bonds (distance) C4'-P energy: -43.924 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -43.496 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -46.157 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: 6, replica: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -768.520506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.520506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.520506 (E_RNA) where: Base-Base interactions energy: -428.278 where: short stacking energy: -163.265 Base-Backbone interact. energy: -2.912 local terms energy: -211.330503 where: bonds (distance) C4'-P energy: -44.197 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -773.261505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.261505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.861505 (E_RNA) where: Base-Base interactions energy: -426.004 where: short stacking energy: -168.311 Base-Backbone interact. energy: -3.060 local terms energy: -212.797777 where: bonds (distance) C4'-P energy: -47.733 bonds (distance) P-C4' energy: -42.614 flat angles C4'-P-C4' energy: -42.725 flat angles P-C4'-P energy: -33.347 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: 8, replica: 8 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -746.275134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.275134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.875134 (E_RNA) where: Base-Base interactions energy: -406.660 where: short stacking energy: -148.000 Base-Backbone interact. energy: -2.991 local terms energy: -205.224382 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -42.281 flat angles C4'-P-C4' energy: -43.593 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -43.543 Dist. restrs. and SS energy: -131.400 (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: 470 Temperature: 1.300000 Total energy: -754.016478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.016478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.616478 (E_RNA) where: Base-Base interactions energy: -413.300 where: short stacking energy: -161.274 Base-Backbone interact. energy: -3.051 local terms energy: -206.265131 where: bonds (distance) C4'-P energy: -48.287 bonds (distance) P-C4' energy: -42.108 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -33.225 tors. eta vs tors. theta energy: -41.851 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: 10, replica: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -748.213401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.213401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.013401 (E_RNA) where: Base-Base interactions energy: -407.390 where: short stacking energy: -156.239 Base-Backbone interact. energy: -2.987 local terms energy: -204.635596 where: bonds (distance) C4'-P energy: -46.421 bonds (distance) P-C4' energy: -43.771 flat angles C4'-P-C4' energy: -41.888 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -42.845 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: 1, replica: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -772.306148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.306148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.106148 (E_RNA) where: Base-Base interactions energy: -426.338 where: short stacking energy: -162.785 Base-Backbone interact. energy: -3.025 local terms energy: -209.743190 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -44.514 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: -133.200 (S_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: 471 Temperature: 0.950000 Total energy: -775.102962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.102962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.302962 (E_RNA) where: Base-Base interactions energy: -434.913 where: short stacking energy: -173.629 Base-Backbone interact. energy: -2.977 local terms energy: -209.413008 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: -127.800 (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: 471 Temperature: 1.000000 Total energy: -768.795425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.795425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.395425 (E_RNA) where: Base-Base interactions energy: -423.418 where: short stacking energy: -167.716 Base-Backbone interact. energy: 0.218 local terms energy: -214.195965 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -44.447 flat angles C4'-P-C4' energy: -42.373 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -46.979 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: 4, replica: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -765.141166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.141166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.941166 (E_RNA) where: Base-Base interactions energy: -421.114 where: short stacking energy: -166.226 Base-Backbone interact. energy: -3.304 local terms energy: -207.523299 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -40.918 flat angles C4'-P-C4' energy: -43.269 flat angles P-C4'-P energy: -29.818 tors. eta vs tors. theta energy: -49.272 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: 5, replica: 10 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -755.332592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.332592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.132592 (E_RNA) where: Base-Base interactions energy: -413.497 where: short stacking energy: -163.162 Base-Backbone interact. energy: -2.712 local terms energy: -205.923074 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -40.015 flat angles C4'-P-C4' energy: -44.442 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -45.883 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: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -768.468735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.468735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.068735 (E_RNA) where: Base-Base interactions energy: -429.824 where: short stacking energy: -162.202 Base-Backbone interact. energy: -1.799 local terms energy: -205.446133 where: bonds (distance) C4'-P energy: -47.264 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -40.316 flat angles P-C4'-P energy: -30.357 tors. eta vs tors. theta energy: -44.781 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: 7, replica: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -776.244883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.244883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.644883 (E_RNA) where: Base-Base interactions energy: -427.734 where: short stacking energy: -170.178 Base-Backbone interact. energy: -3.210 local terms energy: -215.700730 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -44.856 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -32.162 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: -129.600 (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: 471 Temperature: 1.250000 Total energy: -748.576504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.576504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.976504 (E_RNA) where: Base-Base interactions energy: -412.330 where: short stacking energy: -160.529 Base-Backbone interact. energy: -2.950 local terms energy: -203.696444 where: bonds (distance) C4'-P energy: -42.165 bonds (distance) P-C4' energy: -43.021 flat angles C4'-P-C4' energy: -43.299 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -43.338 Dist. restrs. and SS energy: -129.600 (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: 471 Temperature: 1.300000 Total energy: -756.520225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.520225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.920225 (E_RNA) where: Base-Base interactions energy: -417.127 where: short stacking energy: -161.624 Base-Backbone interact. energy: -3.248 local terms energy: -206.544985 where: bonds (distance) C4'-P energy: -41.228 bonds (distance) P-C4' energy: -42.517 flat angles C4'-P-C4' energy: -42.958 flat angles P-C4'-P energy: -32.915 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: -129.600 (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: 471 Temperature: 1.350000 Total energy: -744.744936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.744936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.544936 (E_RNA) where: Base-Base interactions energy: -404.981 where: short stacking energy: -155.244 Base-Backbone interact. energy: -1.679 local terms energy: -204.884517 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -46.017 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -776.247341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.247341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.047341 (E_RNA) where: Base-Base interactions energy: -425.310 where: short stacking energy: -171.454 Base-Backbone interact. energy: -3.142 local terms energy: -214.595317 where: bonds (distance) C4'-P energy: -42.270 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -42.456 flat angles P-C4'-P energy: -35.678 tors. eta vs tors. theta energy: -49.963 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: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -775.856689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.856689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.856689 (E_RNA) where: Base-Base interactions energy: -431.612 where: short stacking energy: -158.457 Base-Backbone interact. energy: -3.019 local terms energy: -215.225344 where: bonds (distance) C4'-P energy: -46.672 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -41.487 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -777.592201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.592201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.192201 (E_RNA) where: Base-Base interactions energy: -432.613 where: short stacking energy: -172.692 Base-Backbone interact. energy: -3.122 local terms energy: -210.456503 where: bonds (distance) C4'-P energy: -47.343 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -40.868 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -47.173 Dist. restrs. and SS energy: -131.400 (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: 472 Temperature: 1.050000 Total energy: -767.404451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.404451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.804451 (E_RNA) where: Base-Base interactions energy: -421.216 where: short stacking energy: -167.763 Base-Backbone interact. energy: -2.872 local terms energy: -213.716171 where: bonds (distance) C4'-P energy: -43.555 bonds (distance) P-C4' energy: -44.467 flat angles C4'-P-C4' energy: -42.379 flat angles P-C4'-P energy: -35.353 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: -129.600 (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: 472 Temperature: 1.100000 Total energy: -772.105009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.105009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.705009 (E_RNA) where: Base-Base interactions energy: -431.018 where: short stacking energy: -164.793 Base-Backbone interact. energy: -2.651 local terms energy: -207.035361 where: bonds (distance) C4'-P energy: -44.992 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -39.518 flat angles P-C4'-P energy: -30.646 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: -131.400 (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: 472 Temperature: 1.150000 Total energy: -760.368244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.368244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.168244 (E_RNA) where: Base-Base interactions energy: -411.564 where: short stacking energy: -162.142 Base-Backbone interact. energy: -3.029 local terms energy: -212.575334 where: bonds (distance) C4'-P energy: -48.357 bonds (distance) P-C4' energy: -41.829 flat angles C4'-P-C4' energy: -45.841 flat angles P-C4'-P energy: -30.300 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: 7, replica: 7 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -763.072851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.072851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.672851 (E_RNA) where: Base-Base interactions energy: -427.177 where: short stacking energy: -165.203 Base-Backbone interact. energy: -3.639 local terms energy: -200.856625 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -38.270 flat angles C4'-P-C4' energy: -47.098 flat angles P-C4'-P energy: -34.261 tors. eta vs tors. theta energy: -43.394 Dist. restrs. and SS energy: -131.400 (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: -767.498339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.498339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.498339 (E_RNA) where: Base-Base interactions energy: -427.667 where: short stacking energy: -162.280 Base-Backbone interact. energy: -3.025 local terms energy: -210.805926 where: bonds (distance) C4'-P energy: -45.468 bonds (distance) P-C4' energy: -41.376 flat angles C4'-P-C4' energy: -42.600 flat angles P-C4'-P energy: -34.001 tors. eta vs tors. theta energy: -47.361 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -757.776209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.776209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.776209 (E_RNA) where: Base-Base interactions energy: -425.448 where: short stacking energy: -161.099 Base-Backbone interact. energy: -3.094 local terms energy: -203.234605 where: bonds (distance) C4'-P energy: -46.365 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -38.241 flat angles P-C4'-P energy: -29.198 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -749.782471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.782471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.582471 (E_RNA) where: Base-Base interactions energy: -406.258 where: short stacking energy: -151.234 Base-Backbone interact. energy: -3.184 local terms energy: -207.139628 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -42.742 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -41.718 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: 1, replica: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -776.215795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.215795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.015795 (E_RNA) where: Base-Base interactions energy: -425.841 where: short stacking energy: -166.408 Base-Backbone interact. energy: -3.720 local terms energy: -213.454443 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -41.392 flat angles C4'-P-C4' energy: -43.980 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -50.300 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: 2, replica: 3 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -779.247097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.247097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.447097 (E_RNA) where: Base-Base interactions energy: -432.296 where: short stacking energy: -167.897 Base-Backbone interact. energy: -3.107 local terms energy: -216.044595 where: bonds (distance) C4'-P energy: -48.705 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -44.911 flat angles P-C4'-P energy: -34.953 tors. eta vs tors. theta energy: -44.833 Dist. restrs. and SS energy: -127.800 (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: 473 Temperature: 1.000000 Total energy: -775.497190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.497190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.097190 (E_RNA) where: Base-Base interactions energy: -430.374 where: short stacking energy: -167.068 Base-Backbone interact. energy: -3.266 local terms energy: -210.457700 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -43.644 flat angles C4'-P-C4' energy: -38.640 flat angles P-C4'-P energy: -33.222 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: -131.400 (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: 473 Temperature: 1.050000 Total energy: -767.443689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.443689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.443689 (E_RNA) where: Base-Base interactions energy: -428.978 where: short stacking energy: -162.754 Base-Backbone interact. energy: -2.979 local terms energy: -209.487054 where: bonds (distance) C4'-P energy: -45.498 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -43.228 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -50.389 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: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -770.413251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.413251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.013251 (E_RNA) where: Base-Base interactions energy: -420.559 where: short stacking energy: -164.000 Base-Backbone interact. energy: -3.281 local terms energy: -215.172742 where: bonds (distance) C4'-P energy: -40.984 bonds (distance) P-C4' energy: -44.546 flat angles C4'-P-C4' energy: -45.034 flat angles P-C4'-P energy: -35.063 tors. eta vs tors. theta energy: -49.546 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: 6, replica: 7 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -764.619160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.619160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.219160 (E_RNA) where: Base-Base interactions energy: -421.246 where: short stacking energy: -162.268 Base-Backbone interact. energy: -3.194 local terms energy: -208.779022 where: bonds (distance) C4'-P energy: -44.297 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -40.803 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -46.563 Dist. restrs. and SS energy: -131.400 (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: 473 Temperature: 1.200000 Total energy: -750.752555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.752555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.352555 (E_RNA) where: Base-Base interactions energy: -403.458 where: short stacking energy: -157.807 Base-Backbone interact. energy: -2.847 local terms energy: -213.047874 where: bonds (distance) C4'-P energy: -47.902 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -42.968 flat angles P-C4'-P energy: -30.970 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: -131.400 (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: 473 Temperature: 1.250000 Total energy: -759.542818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.542818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.742818 (E_RNA) where: Base-Base interactions energy: -423.970 where: short stacking energy: -161.703 Base-Backbone interact. energy: -2.731 local terms energy: -205.041666 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -38.523 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -46.183 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: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -747.784365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.784365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.384365 (E_RNA) where: Base-Base interactions energy: -408.386 where: short stacking energy: -159.190 Base-Backbone interact. energy: -2.386 local terms energy: -205.612478 where: bonds (distance) C4'-P energy: -39.121 bonds (distance) P-C4' energy: -42.695 flat angles C4'-P-C4' energy: -42.810 flat angles P-C4'-P energy: -33.224 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: 10, replica: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -751.132010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.132010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.932010 (E_RNA) where: Base-Base interactions energy: -410.381 where: short stacking energy: -156.010 Base-Backbone interact. energy: -2.455 local terms energy: -205.095546 where: bonds (distance) C4'-P energy: -47.260 bonds (distance) P-C4' energy: -40.124 flat angles C4'-P-C4' energy: -42.471 flat angles P-C4'-P energy: -34.194 tors. eta vs tors. theta energy: -41.046 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: 1, replica: 3 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -778.951007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.951007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.151007 (E_RNA) where: Base-Base interactions energy: -436.000 where: short stacking energy: -163.409 Base-Backbone interact. energy: -3.646 local terms energy: -211.505023 where: bonds (distance) C4'-P energy: -44.702 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -43.773 flat angles P-C4'-P energy: -34.381 tors. eta vs tors. theta energy: -45.395 Dist. restrs. and SS energy: -127.800 (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: 474 Temperature: 0.950000 Total energy: -775.764798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.764798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.164798 (E_RNA) where: Base-Base interactions energy: -425.015 where: short stacking energy: -166.324 Base-Backbone interact. energy: -3.794 local terms energy: -217.356557 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -43.266 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -50.486 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: 3, replica: 1 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -777.083978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.083978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.683978 (E_RNA) where: Base-Base interactions energy: -430.253 where: short stacking energy: -162.975 Base-Backbone interact. energy: -4.080 local terms energy: -211.350950 where: bonds (distance) C4'-P energy: -41.638 bonds (distance) P-C4' energy: -42.550 flat angles C4'-P-C4' energy: -47.276 flat angles P-C4'-P energy: -34.964 tors. eta vs tors. theta energy: -44.923 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: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -764.230313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.230313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.430313 (E_RNA) where: Base-Base interactions energy: -418.439 where: short stacking energy: -161.286 Base-Backbone interact. energy: -3.018 local terms energy: -214.973797 where: bonds (distance) C4'-P energy: -45.564 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -44.852 flat angles P-C4'-P energy: -33.762 tors. eta vs tors. theta energy: -45.394 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: 5, replica: 7 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -765.058156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.058156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.658156 (E_RNA) where: Base-Base interactions energy: -418.681 where: short stacking energy: -162.515 Base-Backbone interact. energy: -3.332 local terms energy: -211.645170 where: bonds (distance) C4'-P energy: -44.395 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -43.353 flat angles P-C4'-P energy: -36.685 tors. eta vs tors. theta energy: -44.273 Dist. restrs. and SS energy: -131.400 (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: 474 Temperature: 1.150000 Total energy: -764.395552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.395552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.795552 (E_RNA) where: Base-Base interactions energy: -423.141 where: short stacking energy: -161.953 Base-Backbone interact. energy: -3.141 local terms energy: -208.512753 where: bonds (distance) C4'-P energy: -47.761 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -33.251 tors. eta vs tors. theta energy: -46.620 Dist. restrs. and SS energy: -129.600 (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: 474 Temperature: 1.200000 Total energy: -754.409862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.409862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.009862 (E_RNA) where: Base-Base interactions energy: -415.118 where: short stacking energy: -159.057 Base-Backbone interact. energy: -3.021 local terms energy: -204.870359 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -41.777 flat angles C4'-P-C4' energy: -39.921 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -46.511 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: 8, replica: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -755.228501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.228501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.828501 (E_RNA) where: Base-Base interactions energy: -415.641 where: short stacking energy: -160.111 Base-Backbone interact. energy: -3.089 local terms energy: -205.098373 where: bonds (distance) C4'-P energy: -44.089 bonds (distance) P-C4' energy: -41.483 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -44.630 Dist. restrs. and SS energy: -131.400 (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: 474 Temperature: 1.300000 Total energy: -748.539005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.539005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.939005 (E_RNA) where: Base-Base interactions energy: -415.798 where: short stacking energy: -157.413 Base-Backbone interact. energy: -2.365 local terms energy: -200.775693 where: bonds (distance) C4'-P energy: -46.042 bonds (distance) P-C4' energy: -36.497 flat angles C4'-P-C4' energy: -38.286 flat angles P-C4'-P energy: -34.117 tors. eta vs tors. theta energy: -45.834 Dist. restrs. and SS energy: -129.600 (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: 474 Temperature: 1.350000 Total energy: -745.243460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.243460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.843460 (E_RNA) where: Base-Base interactions energy: -412.968 where: short stacking energy: -160.842 Base-Backbone interact. energy: -1.910 local terms energy: -198.966210 where: bonds (distance) C4'-P energy: -41.477 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -39.917 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: -131.400 (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: 475 Temperature: 0.900000 Total energy: -775.498681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.498681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.898681 (E_RNA) where: Base-Base interactions energy: -431.378 where: short stacking energy: -166.042 Base-Backbone interact. energy: -3.013 local terms energy: -211.507145 where: bonds (distance) C4'-P energy: -47.575 bonds (distance) P-C4' energy: -40.517 flat angles C4'-P-C4' energy: -43.474 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -48.059 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: 2, replica: 1 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -786.720259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.720259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.320259 (E_RNA) where: Base-Base interactions energy: -439.200 where: short stacking energy: -173.328 Base-Backbone interact. energy: -2.954 local terms energy: -213.166005 where: bonds (distance) C4'-P energy: -44.801 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -32.625 tors. eta vs tors. theta energy: -49.232 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: 3, replica: 5 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -781.212400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.212400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.212400 (E_RNA) where: Base-Base interactions energy: -438.847 where: short stacking energy: -166.891 Base-Backbone interact. energy: -3.320 local terms energy: -213.045087 where: bonds (distance) C4'-P energy: -45.505 bonds (distance) P-C4' energy: -44.471 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -30.211 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -764.517601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.517601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.117601 (E_RNA) where: Base-Base interactions energy: -421.366 where: short stacking energy: -161.544 Base-Backbone interact. energy: -3.018 local terms energy: -208.733615 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -43.718 flat angles P-C4'-P energy: -35.042 tors. eta vs tors. theta energy: -43.387 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: 5, replica: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -759.652413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.652413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.452413 (E_RNA) where: Base-Base interactions energy: -414.901 where: short stacking energy: -159.016 Base-Backbone interact. energy: -2.604 local terms energy: -208.946557 where: bonds (distance) C4'-P energy: -46.204 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -44.848 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -43.727 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: 6, replica: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -762.553232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.553232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.553232 (E_RNA) where: Base-Base interactions energy: -426.893 where: short stacking energy: -163.017 Base-Backbone interact. energy: -3.096 local terms energy: -206.563851 where: bonds (distance) C4'-P energy: -45.671 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -42.037 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: -45.686 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -769.509616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.509616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.709616 (E_RNA) where: Base-Base interactions energy: -428.101 where: short stacking energy: -165.019 Base-Backbone interact. energy: -3.100 local terms energy: -210.507693 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -41.621 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -47.204 Dist. restrs. and SS energy: -127.800 (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: 475 Temperature: 1.250000 Total energy: -751.979049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.979049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.779049 (E_RNA) where: Base-Base interactions energy: -405.249 where: short stacking energy: -154.952 Base-Backbone interact. energy: -3.018 local terms energy: -210.512826 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -44.350 flat angles C4'-P-C4' energy: -43.619 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -45.903 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: 9, replica: 10 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -746.556912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.556912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.956912 (E_RNA) where: Base-Base interactions energy: -412.815 where: short stacking energy: -156.322 Base-Backbone interact. energy: -2.953 local terms energy: -201.189700 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -43.887 flat angles C4'-P-C4' energy: -38.319 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -44.954 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: 10, replica: 9 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -743.921563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.921563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.321563 (E_RNA) where: Base-Base interactions energy: -400.537 where: short stacking energy: -155.945 Base-Backbone interact. energy: -3.519 local terms energy: -210.266067 where: bonds (distance) C4'-P energy: -47.070 bonds (distance) P-C4' energy: -40.710 flat angles C4'-P-C4' energy: -41.996 flat angles P-C4'-P energy: -35.456 tors. eta vs tors. theta energy: -45.035 Dist. restrs. and SS energy: -129.600 (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: 476 Temperature: 0.900000 Total energy: -793.712961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.712961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.112961 (E_RNA) where: Base-Base interactions energy: -442.512 where: short stacking energy: -166.097 Base-Backbone interact. energy: -3.474 local terms energy: -218.126936 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -44.433 flat angles P-C4'-P energy: -32.708 tors. eta vs tors. theta energy: -50.162 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: 2, replica: 3 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -777.142330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.142330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.142330 (E_RNA) where: Base-Base interactions energy: -436.626 where: short stacking energy: -163.073 Base-Backbone interact. energy: -3.392 local terms energy: -211.123740 where: bonds (distance) C4'-P energy: -46.822 bonds (distance) P-C4' energy: -41.266 flat angles C4'-P-C4' energy: -42.245 flat angles P-C4'-P energy: -35.304 tors. eta vs tors. theta energy: -45.486 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -772.949529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.949529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.949529 (E_RNA) where: Base-Base interactions energy: -431.691 where: short stacking energy: -168.661 Base-Backbone interact. energy: -3.682 local terms energy: -211.576532 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -41.040 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -46.877 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -766.956597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.956597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.556597 (E_RNA) where: Base-Base interactions energy: -419.760 where: short stacking energy: -163.879 Base-Backbone interact. energy: -2.960 local terms energy: -212.836452 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -33.629 tors. eta vs tors. theta energy: -46.183 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: 5, replica: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -763.354187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.354187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.554187 (E_RNA) where: Base-Base interactions energy: -425.700 where: short stacking energy: -161.573 Base-Backbone interact. energy: -2.979 local terms energy: -206.874905 where: bonds (distance) C4'-P energy: -44.605 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -42.582 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: -127.800 (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: 476 Temperature: 1.150000 Total energy: -768.495882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.495882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.895882 (E_RNA) where: Base-Base interactions energy: -430.044 where: short stacking energy: -164.624 Base-Backbone interact. energy: -3.039 local terms energy: -205.813079 where: bonds (distance) C4'-P energy: -41.874 bonds (distance) P-C4' energy: -40.495 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: -129.600 (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: 476 Temperature: 1.200000 Total energy: -755.308102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.308102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.108102 (E_RNA) where: Base-Base interactions energy: -410.105 where: short stacking energy: -159.382 Base-Backbone interact. energy: -3.077 local terms energy: -208.926028 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -40.219 flat angles C4'-P-C4' energy: -45.969 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -44.627 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: 8, replica: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -759.293796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.293796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.693796 (E_RNA) where: Base-Base interactions energy: -419.529 where: short stacking energy: -164.244 Base-Backbone interact. energy: -3.040 local terms energy: -207.125083 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -42.553 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -43.764 Dist. restrs. and SS energy: -129.600 (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: 476 Temperature: 1.300000 Total energy: -748.774125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.774125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.774125 (E_RNA) where: Base-Base interactions energy: -414.121 where: short stacking energy: -155.555 Base-Backbone interact. energy: -2.954 local terms energy: -205.698484 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -43.204 flat angles C4'-P-C4' energy: -41.664 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -45.954 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -755.822758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.822758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.222758 (E_RNA) where: Base-Base interactions energy: -415.329 where: short stacking energy: -164.982 Base-Backbone interact. energy: -3.028 local terms energy: -207.866126 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -41.757 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -49.193 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: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -789.405580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.405580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.005580 (E_RNA) where: Base-Base interactions energy: -440.708 where: short stacking energy: -172.236 Base-Backbone interact. energy: -3.107 local terms energy: -214.190763 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -41.101 flat angles P-C4'-P energy: -34.308 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: -131.400 (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: 477 Temperature: 0.950000 Total energy: -777.208935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.208935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.408935 (E_RNA) where: Base-Base interactions energy: -431.408 where: short stacking energy: -167.947 Base-Backbone interact. energy: -2.919 local terms energy: -215.082239 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -42.036 flat angles C4'-P-C4' energy: -46.679 flat angles P-C4'-P energy: -34.486 tors. eta vs tors. theta energy: -47.228 Dist. restrs. and SS energy: -127.800 (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: 477 Temperature: 1.000000 Total energy: -767.746496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.746496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.746496 (E_RNA) where: Base-Base interactions energy: -428.229 where: short stacking energy: -169.848 Base-Backbone interact. energy: -3.037 local terms energy: -210.480564 where: bonds (distance) C4'-P energy: -44.644 bonds (distance) P-C4' energy: -39.311 flat angles C4'-P-C4' energy: -44.757 flat angles P-C4'-P energy: -34.872 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -766.219378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.219378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.419378 (E_RNA) where: Base-Base interactions energy: -420.763 where: short stacking energy: -163.249 Base-Backbone interact. energy: -2.902 local terms energy: -214.754680 where: bonds (distance) C4'-P energy: -45.236 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -45.411 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -45.952 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: 5, replica: 8 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -758.464575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.464575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.264575 (E_RNA) where: Base-Base interactions energy: -410.397 where: short stacking energy: -159.845 Base-Backbone interact. energy: -2.110 local terms energy: -212.757086 where: bonds (distance) C4'-P energy: -46.635 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -44.604 flat angles P-C4'-P energy: -36.178 tors. eta vs tors. theta energy: -43.100 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: 6, replica: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -764.862846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.862846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.062846 (E_RNA) where: Base-Base interactions energy: -431.929 where: short stacking energy: -164.083 Base-Backbone interact. energy: -3.235 local terms energy: -201.898433 where: bonds (distance) C4'-P energy: -41.717 bonds (distance) P-C4' energy: -41.772 flat angles C4'-P-C4' energy: -42.691 flat angles P-C4'-P energy: -32.792 tors. eta vs tors. theta energy: -42.927 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: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -755.457677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.457677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.257677 (E_RNA) where: Base-Base interactions energy: -415.995 where: short stacking energy: -160.327 Base-Backbone interact. energy: -2.922 local terms energy: -203.340699 where: bonds (distance) C4'-P energy: -44.375 bonds (distance) P-C4' energy: -40.760 flat angles C4'-P-C4' energy: -41.408 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -45.863 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: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -758.254676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.254676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.054676 (E_RNA) where: Base-Base interactions energy: -416.120 where: short stacking energy: -157.892 Base-Backbone interact. energy: -3.062 local terms energy: -205.873343 where: bonds (distance) C4'-P energy: -39.809 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -42.000 flat angles P-C4'-P energy: -35.507 tors. eta vs tors. theta energy: -45.736 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: 9, replica: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -754.255959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.255959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.255959 (E_RNA) where: Base-Base interactions energy: -421.649 where: short stacking energy: -164.694 Base-Backbone interact. energy: -3.066 local terms energy: -203.541352 where: bonds (distance) C4'-P energy: -42.618 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -43.152 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -41.990 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -754.240535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.240535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.240535 (E_RNA) where: Base-Base interactions energy: -421.608 where: short stacking energy: -163.830 Base-Backbone interact. energy: -3.234 local terms energy: -203.398257 where: bonds (distance) C4'-P energy: -43.663 bonds (distance) P-C4' energy: -41.925 flat angles C4'-P-C4' energy: -40.149 flat angles P-C4'-P energy: -33.232 tors. eta vs tors. theta energy: -44.430 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -778.024898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.024898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.624898 (E_RNA) where: Base-Base interactions energy: -429.327 where: short stacking energy: -171.284 Base-Backbone interact. energy: -4.256 local terms energy: -213.042079 where: bonds (distance) C4'-P energy: -44.566 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -44.691 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: -131.400 (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: 478 Temperature: 0.950000 Total energy: -782.737904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.737904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.337904 (E_RNA) where: Base-Base interactions energy: -433.900 where: short stacking energy: -171.979 Base-Backbone interact. energy: -3.104 local terms energy: -214.334503 where: bonds (distance) C4'-P energy: -44.449 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -44.843 flat angles P-C4'-P energy: -32.701 tors. eta vs tors. theta energy: -47.623 Dist. restrs. and SS energy: -131.400 (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: 478 Temperature: 1.000000 Total energy: -770.511752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.511752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.311752 (E_RNA) where: Base-Base interactions energy: -420.547 where: short stacking energy: -160.438 Base-Backbone interact. energy: -2.871 local terms energy: -213.893554 where: bonds (distance) C4'-P energy: -45.245 bonds (distance) P-C4' energy: -44.289 flat angles C4'-P-C4' energy: -42.460 flat angles P-C4'-P energy: -34.013 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: -133.200 (S_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: 478 Temperature: 1.050000 Total energy: -768.290076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.290076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.690076 (E_RNA) where: Base-Base interactions energy: -425.067 where: short stacking energy: -163.498 Base-Backbone interact. energy: -2.974 local terms energy: -210.648408 where: bonds (distance) C4'-P energy: -44.649 bonds (distance) P-C4' energy: -44.542 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -33.673 tors. eta vs tors. theta energy: -46.573 Dist. restrs. and SS energy: -129.600 (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: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -764.023109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.023109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.623109 (E_RNA) where: Base-Base interactions energy: -420.632 where: short stacking energy: -166.238 Base-Backbone interact. energy: -2.877 local terms energy: -209.114249 where: bonds (distance) C4'-P energy: -42.194 bonds (distance) P-C4' energy: -43.014 flat angles C4'-P-C4' energy: -43.539 flat angles P-C4'-P energy: -30.871 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: -131.400 (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: 478 Temperature: 1.150000 Total energy: -764.938342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.938342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.938342 (E_RNA) where: Base-Base interactions energy: -429.588 where: short stacking energy: -164.703 Base-Backbone interact. energy: -3.033 local terms energy: -206.317695 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -36.203 flat angles P-C4'-P energy: -33.104 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -760.504636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.504636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.904636 (E_RNA) where: Base-Base interactions energy: -420.447 where: short stacking energy: -163.477 Base-Backbone interact. energy: -2.949 local terms energy: -207.508177 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -45.464 flat angles P-C4'-P energy: -30.905 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: -129.600 (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: 478 Temperature: 1.250000 Total energy: -759.175380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.175380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.775380 (E_RNA) where: Base-Base interactions energy: -414.595 where: short stacking energy: -163.165 Base-Backbone interact. energy: -2.986 local terms energy: -210.194693 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -40.711 flat angles P-C4'-P energy: -34.826 tors. eta vs tors. theta energy: -46.840 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: 9, replica: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -753.917041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.917041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.517041 (E_RNA) where: Base-Base interactions energy: -409.861 where: short stacking energy: -150.255 Base-Backbone interact. energy: -3.611 local terms energy: -209.044679 where: bonds (distance) C4'-P energy: -42.884 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -43.845 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -42.640 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: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -755.099328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.099328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.699328 (E_RNA) where: Base-Base interactions energy: -412.863 where: short stacking energy: -155.859 Base-Backbone interact. energy: -3.336 local terms energy: -207.501026 where: bonds (distance) C4'-P energy: -44.168 bonds (distance) P-C4' energy: -39.093 flat angles C4'-P-C4' energy: -42.173 flat angles P-C4'-P energy: -34.900 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: -131.400 (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: 479 Temperature: 0.900000 Total energy: -791.440088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.440088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.240088 (E_RNA) where: Base-Base interactions energy: -436.124 where: short stacking energy: -170.808 Base-Backbone interact. energy: -5.935 local terms energy: -216.181451 where: bonds (distance) C4'-P energy: -46.607 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -44.205 flat angles P-C4'-P energy: -34.679 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: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -774.655708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.655708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.455708 (E_RNA) where: Base-Base interactions energy: -420.806 where: short stacking energy: -160.948 Base-Backbone interact. energy: -3.815 local terms energy: -216.835280 where: bonds (distance) C4'-P energy: -47.116 bonds (distance) P-C4' energy: -42.781 flat angles C4'-P-C4' energy: -44.181 flat angles P-C4'-P energy: -33.510 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -773.636308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.636308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.436308 (E_RNA) where: Base-Base interactions energy: -426.976 where: short stacking energy: -163.820 Base-Backbone interact. energy: -3.060 local terms energy: -210.400838 where: bonds (distance) C4'-P energy: -47.454 bonds (distance) P-C4' energy: -36.916 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -36.896 tors. eta vs tors. theta energy: -45.018 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: 6 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -766.639289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.639289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.239289 (E_RNA) where: Base-Base interactions energy: -430.070 where: short stacking energy: -166.887 Base-Backbone interact. energy: -3.469 local terms energy: -201.699894 where: bonds (distance) C4'-P energy: -46.323 bonds (distance) P-C4' energy: -42.562 flat angles C4'-P-C4' energy: -35.675 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -44.768 Dist. restrs. and SS energy: -131.400 (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: 479 Temperature: 1.100000 Total energy: -766.218239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.218239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.018239 (E_RNA) where: Base-Base interactions energy: -416.156 where: short stacking energy: -160.718 Base-Backbone interact. energy: -3.746 local terms energy: -213.116778 where: bonds (distance) C4'-P energy: -46.296 bonds (distance) P-C4' energy: -44.225 flat angles C4'-P-C4' energy: -42.063 flat angles P-C4'-P energy: -34.582 tors. eta vs tors. theta energy: -45.951 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: 6, replica: 4 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -766.173530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.173530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.373530 (E_RNA) where: Base-Base interactions energy: -426.442 where: short stacking energy: -167.760 Base-Backbone interact. energy: -2.998 local terms energy: -208.934127 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -41.217 flat angles P-C4'-P energy: -33.241 tors. eta vs tors. theta energy: -47.077 Dist. restrs. and SS energy: -127.800 (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: -762.084205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.084205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.084205 (E_RNA) where: Base-Base interactions energy: -426.344 where: short stacking energy: -155.900 Base-Backbone interact. energy: -2.971 local terms energy: -206.768887 where: bonds (distance) C4'-P energy: -47.886 bonds (distance) P-C4' energy: -38.196 flat angles C4'-P-C4' energy: -44.582 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: -46.083 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -761.486774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.486774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.086774 (E_RNA) where: Base-Base interactions energy: -425.476 where: short stacking energy: -159.990 Base-Backbone interact. energy: -1.568 local terms energy: -203.043270 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -42.576 flat angles C4'-P-C4' energy: -43.765 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -43.935 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: 9, replica: 2 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -765.926782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.926782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.326782 (E_RNA) where: Base-Base interactions energy: -426.361 where: short stacking energy: -162.475 Base-Backbone interact. energy: -3.019 local terms energy: -206.947196 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -40.934 flat angles C4'-P-C4' energy: -39.981 flat angles P-C4'-P energy: -36.177 tors. eta vs tors. theta energy: -45.826 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: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -745.618508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.618508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.418508 (E_RNA) where: Base-Base interactions energy: -407.156 where: short stacking energy: -149.405 Base-Backbone interact. energy: -3.204 local terms energy: -202.058875 where: bonds (distance) C4'-P energy: -38.434 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -42.894 flat angles P-C4'-P energy: -33.310 tors. eta vs tors. theta energy: -42.635 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: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -790.166165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.166165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.966165 (E_RNA) where: Base-Base interactions energy: -434.769 where: short stacking energy: -168.505 Base-Backbone interact. energy: -5.902 local terms energy: -216.294536 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -44.084 flat angles P-C4'-P energy: -34.099 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: -133.200 (S_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: 480 Temperature: 0.950000 Total energy: -773.452595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.452595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.452595 (E_RNA) where: Base-Base interactions energy: -436.392 where: short stacking energy: -163.314 Base-Backbone interact. energy: -3.607 local terms energy: -207.453571 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -43.307 flat angles C4'-P-C4' energy: -38.955 flat angles P-C4'-P energy: -35.374 tors. eta vs tors. theta energy: -46.843 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: 3, replica: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -774.119122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.119122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.519122 (E_RNA) where: Base-Base interactions energy: -430.983 where: short stacking energy: -162.432 Base-Backbone interact. energy: -2.769 local terms energy: -210.767767 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -43.388 flat angles C4'-P-C4' energy: -44.457 flat angles P-C4'-P energy: -33.542 tors. eta vs tors. theta energy: -44.684 Dist. restrs. and SS energy: -129.600 (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: 480 Temperature: 1.050000 Total energy: -779.434416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.434416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.034416 (E_RNA) where: Base-Base interactions energy: -430.517 where: short stacking energy: -168.823 Base-Backbone interact. energy: -2.916 local terms energy: -214.601781 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -45.158 flat angles P-C4'-P energy: -36.070 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: 5, replica: 7 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -766.039118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.039118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.639118 (E_RNA) where: Base-Base interactions energy: -423.605 where: short stacking energy: -160.595 Base-Backbone interact. energy: -3.477 local terms energy: -207.557152 where: bonds (distance) C4'-P energy: -46.295 bonds (distance) P-C4' energy: -45.448 flat angles C4'-P-C4' energy: -37.258 flat angles P-C4'-P energy: -34.308 tors. eta vs tors. theta energy: -44.247 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: 6, replica: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -768.684189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.684189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.084189 (E_RNA) where: Base-Base interactions energy: -425.985 where: short stacking energy: -162.100 Base-Backbone interact. energy: -3.188 local terms energy: -209.911424 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -42.434 flat angles P-C4'-P energy: -31.499 tors. eta vs tors. theta energy: -43.969 Dist. restrs. and SS energy: -129.600 (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: 480 Temperature: 1.200000 Total energy: -764.659768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.659768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.059768 (E_RNA) where: Base-Base interactions energy: -423.927 where: short stacking energy: -162.216 Base-Backbone interact. energy: -3.105 local terms energy: -208.027619 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -42.560 flat angles P-C4'-P energy: -31.539 tors. eta vs tors. theta energy: -47.467 Dist. restrs. and SS energy: -129.600 (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: 480 Temperature: 1.250000 Total energy: -749.974758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.974758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.774758 (E_RNA) where: Base-Base interactions energy: -405.603 where: short stacking energy: -151.979 Base-Backbone interact. energy: -3.225 local terms energy: -207.946591 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -44.857 flat angles C4'-P-C4' energy: -41.316 flat angles P-C4'-P energy: -34.101 tors. eta vs tors. theta energy: -42.209 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: 9, replica: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -756.061768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.061768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.261768 (E_RNA) where: Base-Base interactions energy: -418.586 where: short stacking energy: -157.292 Base-Backbone interact. energy: -3.188 local terms energy: -206.488511 where: bonds (distance) C4'-P energy: -41.953 bonds (distance) P-C4' energy: -43.819 flat angles C4'-P-C4' energy: -45.031 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -44.682 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: 10, replica: 2 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -755.157308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.157308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.557308 (E_RNA) where: Base-Base interactions energy: -419.189 where: short stacking energy: -157.744 Base-Backbone interact. energy: -4.934 local terms energy: -201.434107 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -37.863 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -30.820 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: 1, replica: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -791.164045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.164045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.764045 (E_RNA) where: Base-Base interactions energy: -444.009 where: short stacking energy: -170.640 Base-Backbone interact. energy: -0.172 local terms energy: -215.583734 where: bonds (distance) C4'-P energy: -46.222 bonds (distance) P-C4' energy: -43.017 flat angles C4'-P-C4' energy: -42.822 flat angles P-C4'-P energy: -35.627 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: 2, replica: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -785.226160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.226160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.626160 (E_RNA) where: Base-Base interactions energy: -433.315 where: short stacking energy: -167.465 Base-Backbone interact. energy: -3.677 local terms energy: -218.633622 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -46.728 flat angles P-C4'-P energy: -33.568 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: -129.600 (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: 481 Temperature: 1.000000 Total energy: -777.716299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.716299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.116299 (E_RNA) where: Base-Base interactions energy: -431.620 where: short stacking energy: -168.108 Base-Backbone interact. energy: -3.124 local terms energy: -213.372323 where: bonds (distance) C4'-P energy: -47.762 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -42.209 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: -129.600 (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: 481 Temperature: 1.050000 Total energy: -772.789730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.789730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.789730 (E_RNA) where: Base-Base interactions energy: -428.267 where: short stacking energy: -164.632 Base-Backbone interact. energy: -3.008 local terms energy: -215.514291 where: bonds (distance) C4'-P energy: -44.760 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -44.255 flat angles P-C4'-P energy: -36.709 tors. eta vs tors. theta energy: -46.136 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -770.145872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.145872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.745872 (E_RNA) where: Base-Base interactions energy: -423.109 where: short stacking energy: -159.559 Base-Backbone interact. energy: -3.086 local terms energy: -212.551196 where: bonds (distance) C4'-P energy: -46.429 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -43.529 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -45.339 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: 6, replica: 9 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -767.433774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.433774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.833774 (E_RNA) where: Base-Base interactions energy: -421.404 where: short stacking energy: -168.211 Base-Backbone interact. energy: -3.070 local terms energy: -213.359430 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -46.307 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -48.190 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: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -766.627972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.627972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.827972 (E_RNA) where: Base-Base interactions energy: -422.554 where: short stacking energy: -161.489 Base-Backbone interact. energy: -3.172 local terms energy: -213.102198 where: bonds (distance) C4'-P energy: -43.517 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -42.112 flat angles P-C4'-P energy: -35.396 tors. eta vs tors. theta energy: -48.511 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: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -747.071698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.071698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.471698 (E_RNA) where: Base-Base interactions energy: -409.550 where: short stacking energy: -153.477 Base-Backbone interact. energy: -3.715 local terms energy: -204.206545 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -39.651 flat angles C4'-P-C4' energy: -42.392 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: -129.600 (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: 481 Temperature: 1.300000 Total energy: -753.404911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.404911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.604911 (E_RNA) where: Base-Base interactions energy: -419.974 where: short stacking energy: -160.809 Base-Backbone interact. energy: -3.108 local terms energy: -202.522931 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -41.080 flat angles P-C4'-P energy: -32.828 tors. eta vs tors. theta energy: -45.303 Dist. restrs. and SS energy: -127.800 (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: 481 Temperature: 1.350000 Total energy: -752.338285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.338285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.738285 (E_RNA) where: Base-Base interactions energy: -412.756 where: short stacking energy: -156.645 Base-Backbone interact. energy: -3.149 local terms energy: -206.833332 where: bonds (distance) C4'-P energy: -44.066 bonds (distance) P-C4' energy: -42.932 flat angles C4'-P-C4' energy: -42.246 flat angles P-C4'-P energy: -30.977 tors. eta vs tors. theta energy: -46.612 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: 1, replica: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -782.073357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.073357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.073357 (E_RNA) where: Base-Base interactions energy: -436.726 where: short stacking energy: -165.620 Base-Backbone interact. energy: -3.066 local terms energy: -216.282191 where: bonds (distance) C4'-P energy: -48.589 bonds (distance) P-C4' energy: -44.704 flat angles C4'-P-C4' energy: -45.147 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -45.060 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -783.960935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.960935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.560935 (E_RNA) where: Base-Base interactions energy: -433.180 where: short stacking energy: -170.811 Base-Backbone interact. energy: -3.034 local terms energy: -216.346690 where: bonds (distance) C4'-P energy: -46.722 bonds (distance) P-C4' energy: -44.915 flat angles C4'-P-C4' energy: -42.851 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: -131.400 (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: 482 Temperature: 1.000000 Total energy: -773.212008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.212008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.212008 (E_RNA) where: Base-Base interactions energy: -436.507 where: short stacking energy: -171.089 Base-Backbone interact. energy: -2.969 local terms energy: -207.736010 where: bonds (distance) C4'-P energy: -44.338 bonds (distance) P-C4' energy: -42.840 flat angles C4'-P-C4' energy: -40.841 flat angles P-C4'-P energy: -32.975 tors. eta vs tors. theta energy: -46.742 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -770.786008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.786008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.786008 (E_RNA) where: Base-Base interactions energy: -436.464 where: short stacking energy: -159.637 Base-Backbone interact. energy: -3.052 local terms energy: -205.270025 where: bonds (distance) C4'-P energy: -45.854 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -37.676 flat angles P-C4'-P energy: -31.232 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -770.813765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.813765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.213765 (E_RNA) where: Base-Base interactions energy: -424.998 where: short stacking energy: -166.472 Base-Backbone interact. energy: -2.952 local terms energy: -213.264116 where: bonds (distance) C4'-P energy: -46.839 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -43.341 flat angles P-C4'-P energy: -33.877 tors. eta vs tors. theta energy: -46.709 Dist. restrs. and SS energy: -129.600 (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: 482 Temperature: 1.150000 Total energy: -773.980776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.980776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.780776 (E_RNA) where: Base-Base interactions energy: -424.863 where: short stacking energy: -162.911 Base-Backbone interact. energy: -5.417 local terms energy: -210.501026 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -39.304 flat angles P-C4'-P energy: -35.060 tors. eta vs tors. theta energy: -50.369 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: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -761.265696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.265696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.865696 (E_RNA) where: Base-Base interactions energy: -415.478 where: short stacking energy: -160.766 Base-Backbone interact. energy: -3.566 local terms energy: -210.821693 where: bonds (distance) C4'-P energy: -46.280 bonds (distance) P-C4' energy: -42.576 flat angles C4'-P-C4' energy: -41.825 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: -131.400 (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: 482 Temperature: 1.250000 Total energy: -755.320006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.320006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.720006 (E_RNA) where: Base-Base interactions energy: -425.599 where: short stacking energy: -155.691 Base-Backbone interact. energy: -3.249 local terms energy: -196.871784 where: bonds (distance) C4'-P energy: -38.710 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -38.841 flat angles P-C4'-P energy: -33.007 tors. eta vs tors. theta energy: -43.416 Dist. restrs. and SS energy: -129.600 (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: 482 Temperature: 1.300000 Total energy: -754.640947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.640947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.040947 (E_RNA) where: Base-Base interactions energy: -425.648 where: short stacking energy: -162.756 Base-Backbone interact. energy: -3.037 local terms energy: -196.356343 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -38.568 flat angles C4'-P-C4' energy: -38.575 flat angles P-C4'-P energy: -32.961 tors. eta vs tors. theta energy: -46.436 Dist. restrs. and SS energy: -129.600 (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: 482 Temperature: 1.350000 Total energy: -764.663109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.663109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.063109 (E_RNA) where: Base-Base interactions energy: -428.870 where: short stacking energy: -167.026 Base-Backbone interact. energy: -2.988 local terms energy: -203.205009 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -41.193 flat angles P-C4'-P energy: -32.425 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: -129.600 (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: 483 Temperature: 0.900000 Total energy: -790.848440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.848440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.448440 (E_RNA) where: Base-Base interactions energy: -438.030 where: short stacking energy: -173.467 Base-Backbone interact. energy: -3.110 local terms energy: -218.308203 where: bonds (distance) C4'-P energy: -47.815 bonds (distance) P-C4' energy: -44.102 flat angles C4'-P-C4' energy: -43.927 flat angles P-C4'-P energy: -34.048 tors. eta vs tors. theta energy: -48.417 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: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -771.707391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.707391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.507391 (E_RNA) where: Base-Base interactions energy: -422.961 where: short stacking energy: -164.590 Base-Backbone interact. energy: -2.989 local terms energy: -212.556915 where: bonds (distance) C4'-P energy: -47.398 bonds (distance) P-C4' energy: -40.915 flat angles C4'-P-C4' energy: -45.363 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -46.087 Dist. restrs. and SS energy: -133.200 (S_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: 483 Temperature: 1.000000 Total energy: -774.566210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.566210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.766210 (E_RNA) where: Base-Base interactions energy: -437.099 where: short stacking energy: -161.894 Base-Backbone interact. energy: -3.782 local terms energy: -205.885176 where: bonds (distance) C4'-P energy: -44.422 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -40.896 flat angles P-C4'-P energy: -30.097 tors. eta vs tors. theta energy: -49.728 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: 4, replica: 1 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -774.447047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.447047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.247047 (E_RNA) where: Base-Base interactions energy: -428.639 where: short stacking energy: -160.325 Base-Backbone interact. energy: -4.294 local terms energy: -208.313722 where: bonds (distance) C4'-P energy: -47.539 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -38.220 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -47.387 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: 483 Temperature: 1.100000 Total energy: -769.241989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.241989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.241989 (E_RNA) where: Base-Base interactions energy: -425.997 where: short stacking energy: -165.921 Base-Backbone interact. energy: -2.457 local terms energy: -214.787872 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -43.021 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -773.890159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.890159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.090159 (E_RNA) where: Base-Base interactions energy: -435.981 where: short stacking energy: -174.333 Base-Backbone interact. energy: -3.023 local terms energy: -207.086201 where: bonds (distance) C4'-P energy: -40.744 bonds (distance) P-C4' energy: -41.921 flat angles C4'-P-C4' energy: -46.344 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -48.747 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: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -754.270323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.270323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.470323 (E_RNA) where: Base-Base interactions energy: -425.887 where: short stacking energy: -159.359 Base-Backbone interact. energy: -3.115 local terms energy: -197.468639 where: bonds (distance) C4'-P energy: -42.393 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -40.700 flat angles P-C4'-P energy: -33.301 tors. eta vs tors. theta energy: -41.695 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: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -761.535305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.535305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.135305 (E_RNA) where: Base-Base interactions energy: -423.918 where: short stacking energy: -157.644 Base-Backbone interact. energy: -3.499 local terms energy: -202.718653 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -42.568 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -47.870 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: 9, replica: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -758.785142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.785142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.185142 (E_RNA) where: Base-Base interactions energy: -417.107 where: short stacking energy: -161.415 Base-Backbone interact. energy: -3.908 local terms energy: -208.169514 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -40.444 flat angles C4'-P-C4' energy: -41.258 flat angles P-C4'-P energy: -32.829 tors. eta vs tors. theta energy: -47.575 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: 10, replica: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -739.427817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.427817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.627817 (E_RNA) where: Base-Base interactions energy: -408.008 where: short stacking energy: -155.437 Base-Backbone interact. energy: -2.990 local terms energy: -200.629467 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -37.314 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -45.068 Dist. restrs. and SS energy: -127.800 (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: 484 Temperature: 0.900000 Total energy: -780.877841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.877841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.477841 (E_RNA) where: Base-Base interactions energy: -429.375 where: short stacking energy: -167.736 Base-Backbone interact. energy: -3.876 local terms energy: -216.227202 where: bonds (distance) C4'-P energy: -45.452 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -45.216 flat angles P-C4'-P energy: -36.159 tors. eta vs tors. theta energy: -46.951 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: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -774.251806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.251806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.851806 (E_RNA) where: Base-Base interactions energy: -423.543 where: short stacking energy: -165.987 Base-Backbone interact. energy: -3.004 local terms energy: -216.303974 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -45.896 flat angles C4'-P-C4' energy: -42.435 flat angles P-C4'-P energy: -35.080 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: -131.400 (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: 484 Temperature: 1.000000 Total energy: -769.375067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.375067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.975067 (E_RNA) where: Base-Base interactions energy: -425.980 where: short stacking energy: -162.941 Base-Backbone interact. energy: -1.930 local terms energy: -210.065845 where: bonds (distance) C4'-P energy: -47.840 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -41.964 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: -131.400 (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: 484 Temperature: 1.050000 Total energy: -759.344379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.344379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.144379 (E_RNA) where: Base-Base interactions energy: -416.282 where: short stacking energy: -157.704 Base-Backbone interact. energy: -3.539 local terms energy: -206.323086 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -43.480 flat angles C4'-P-C4' energy: -45.244 flat angles P-C4'-P energy: -30.454 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: 5, replica: 9 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -773.751609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.751609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.551609 (E_RNA) where: Base-Base interactions energy: -427.792 where: short stacking energy: -160.004 Base-Backbone interact. energy: -3.014 local terms energy: -209.745648 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -44.342 flat angles P-C4'-P energy: -30.470 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: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -770.364526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.364526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.964526 (E_RNA) where: Base-Base interactions energy: -422.418 where: short stacking energy: -163.856 Base-Backbone interact. energy: -2.683 local terms energy: -213.862650 where: bonds (distance) C4'-P energy: -47.897 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -40.912 flat angles P-C4'-P energy: -31.454 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: 7, replica: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -762.458828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.458828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.058828 (E_RNA) where: Base-Base interactions energy: -420.987 where: short stacking energy: -157.563 Base-Backbone interact. energy: -3.552 local terms energy: -206.520184 where: bonds (distance) C4'-P energy: -45.584 bonds (distance) P-C4' energy: -38.004 flat angles C4'-P-C4' energy: -44.540 flat angles P-C4'-P energy: -32.165 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: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -760.110607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.110607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.710607 (E_RNA) where: Base-Base interactions energy: -416.871 where: short stacking energy: -156.254 Base-Backbone interact. energy: -2.995 local terms energy: -208.844619 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -45.355 flat angles P-C4'-P energy: -35.847 tors. eta vs tors. theta energy: -44.312 Dist. restrs. and SS energy: -131.400 (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: 484 Temperature: 1.300000 Total energy: -751.372821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.372821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.772821 (E_RNA) where: Base-Base interactions energy: -416.179 where: short stacking energy: -160.509 Base-Backbone interact. energy: -3.746 local terms energy: -201.847738 where: bonds (distance) C4'-P energy: -43.894 bonds (distance) P-C4' energy: -42.226 flat angles C4'-P-C4' energy: -41.655 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: -129.600 (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: 484 Temperature: 1.350000 Total energy: -754.698322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.698322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.298322 (E_RNA) where: Base-Base interactions energy: -417.691 where: short stacking energy: -167.475 Base-Backbone interact. energy: -2.551 local terms energy: -203.056426 where: bonds (distance) C4'-P energy: -44.656 bonds (distance) P-C4' energy: -41.333 flat angles C4'-P-C4' energy: -38.947 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: -131.400 (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: 485 Temperature: 0.900000 Total energy: -784.055689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.055689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.655689 (E_RNA) where: Base-Base interactions energy: -435.998 where: short stacking energy: -168.066 Base-Backbone interact. energy: -1.430 local terms energy: -215.226965 where: bonds (distance) C4'-P energy: -47.733 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -43.894 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: -131.400 (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: 485 Temperature: 0.950000 Total energy: -775.449694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.449694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.849694 (E_RNA) where: Base-Base interactions energy: -426.832 where: short stacking energy: -154.575 Base-Backbone interact. energy: -2.925 local terms energy: -216.092623 where: bonds (distance) C4'-P energy: -47.529 bonds (distance) P-C4' energy: -41.770 flat angles C4'-P-C4' energy: -46.418 flat angles P-C4'-P energy: -33.890 tors. eta vs tors. theta energy: -46.486 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: 3, replica: 1 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -775.797916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.797916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.597916 (E_RNA) where: Base-Base interactions energy: -426.166 where: short stacking energy: -163.053 Base-Backbone interact. energy: -2.952 local terms energy: -213.480133 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -35.020 tors. eta vs tors. theta energy: -46.900 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: 4, replica: 9 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -774.772298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.772298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.772298 (E_RNA) where: Base-Base interactions energy: -426.710 where: short stacking energy: -162.723 Base-Backbone interact. energy: -3.030 local terms energy: -219.032818 where: bonds (distance) C4'-P energy: -46.540 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -46.164 flat angles P-C4'-P energy: -34.473 tors. eta vs tors. theta energy: -47.084 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -760.903846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.903846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.703846 (E_RNA) where: Base-Base interactions energy: -415.848 where: short stacking energy: -159.145 Base-Backbone interact. energy: -3.174 local terms energy: -208.682510 where: bonds (distance) C4'-P energy: -41.447 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -43.154 flat angles P-C4'-P energy: -31.986 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: 6, replica: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -766.115131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.115131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.515131 (E_RNA) where: Base-Base interactions energy: -427.656 where: short stacking energy: -161.452 Base-Backbone interact. energy: -3.341 local terms energy: -205.518248 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -40.251 flat angles C4'-P-C4' energy: -43.910 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -43.381 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: 7, replica: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -759.072083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.072083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.872083 (E_RNA) where: Base-Base interactions energy: -427.443 where: short stacking energy: -159.343 Base-Backbone interact. energy: -2.949 local terms energy: -204.480590 where: bonds (distance) C4'-P energy: -42.997 bonds (distance) P-C4' energy: -37.788 flat angles C4'-P-C4' energy: -44.755 flat angles P-C4'-P energy: -34.793 tors. eta vs tors. theta energy: -44.146 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -763.447845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.447845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.047845 (E_RNA) where: Base-Base interactions energy: -415.749 where: short stacking energy: -163.629 Base-Backbone interact. energy: -2.696 local terms energy: -213.602959 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -42.918 flat angles C4'-P-C4' energy: -43.341 flat angles P-C4'-P energy: -34.779 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: -131.400 (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: 485 Temperature: 1.300000 Total energy: -750.533829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.533829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.933829 (E_RNA) where: Base-Base interactions energy: -411.265 where: short stacking energy: -156.029 Base-Backbone interact. energy: -2.960 local terms energy: -206.709018 where: bonds (distance) C4'-P energy: -44.515 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -44.210 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: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -751.063064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.063064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.663064 (E_RNA) where: Base-Base interactions energy: -412.813 where: short stacking energy: -155.663 Base-Backbone interact. energy: -1.312 local terms energy: -205.537329 where: bonds (distance) C4'-P energy: -45.639 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -43.993 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -41.532 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: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -784.221783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.221783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.021783 (E_RNA) where: Base-Base interactions energy: -436.034 where: short stacking energy: -167.186 Base-Backbone interact. energy: -2.880 local terms energy: -212.107175 where: bonds (distance) C4'-P energy: -48.552 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -43.527 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -45.996 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -786.494806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.494806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.894806 (E_RNA) where: Base-Base interactions energy: -432.187 where: short stacking energy: -170.256 Base-Backbone interact. energy: -2.944 local terms energy: -221.764020 where: bonds (distance) C4'-P energy: -48.597 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -46.056 flat angles P-C4'-P energy: -36.189 tors. eta vs tors. theta energy: -48.123 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: 3, replica: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -773.908798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.908798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.708798 (E_RNA) where: Base-Base interactions energy: -422.079 where: short stacking energy: -164.399 Base-Backbone interact. energy: -3.048 local terms energy: -215.581271 where: bonds (distance) C4'-P energy: -46.820 bonds (distance) P-C4' energy: -40.278 flat angles C4'-P-C4' energy: -45.375 flat angles P-C4'-P energy: -34.992 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: 4, replica: 1 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -775.285082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.285082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.885082 (E_RNA) where: Base-Base interactions energy: -432.064 where: short stacking energy: -166.166 Base-Backbone interact. energy: -3.256 local terms energy: -208.564490 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -41.562 flat angles C4'-P-C4' energy: -42.377 flat angles P-C4'-P energy: -34.893 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: 5, replica: 2 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -766.052704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.052704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.452704 (E_RNA) where: Base-Base interactions energy: -424.128 where: short stacking energy: -165.865 Base-Backbone interact. energy: -2.051 local terms energy: -210.273487 where: bonds (distance) C4'-P energy: -45.128 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: -129.600 (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: 486 Temperature: 1.150000 Total energy: -771.543961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.543961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.143961 (E_RNA) where: Base-Base interactions energy: -431.374 where: short stacking energy: -172.541 Base-Backbone interact. energy: -2.948 local terms energy: -205.822077 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -35.159 tors. eta vs tors. theta energy: -47.738 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: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -768.774774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.774774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.374774 (E_RNA) where: Base-Base interactions energy: -432.195 where: short stacking energy: -164.329 Base-Backbone interact. energy: -2.715 local terms energy: -202.464594 where: bonds (distance) C4'-P energy: -44.049 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -44.623 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -42.376 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: 5 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -758.947388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.947388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.547388 (E_RNA) where: Base-Base interactions energy: -418.771 where: short stacking energy: -161.221 Base-Backbone interact. energy: -3.194 local terms energy: -205.582442 where: bonds (distance) C4'-P energy: -46.644 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -38.463 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: -131.400 (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: 486 Temperature: 1.300000 Total energy: -759.937402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.937402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.537402 (E_RNA) where: Base-Base interactions energy: -418.176 where: short stacking energy: -159.130 Base-Backbone interact. energy: -3.154 local terms energy: -207.206613 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -40.255 flat angles C4'-P-C4' energy: -46.001 flat angles P-C4'-P energy: -31.473 tors. eta vs tors. theta energy: -43.037 Dist. restrs. and SS energy: -131.400 (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: 486 Temperature: 1.350000 Total energy: -741.851436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.851436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.051436 (E_RNA) where: Base-Base interactions energy: -408.194 where: short stacking energy: -158.590 Base-Backbone interact. energy: -4.525 local terms energy: -201.332657 where: bonds (distance) C4'-P energy: -46.462 bonds (distance) P-C4' energy: -35.703 flat angles C4'-P-C4' energy: -40.227 flat angles P-C4'-P energy: -34.734 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: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -782.980773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.980773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.980773 (E_RNA) where: Base-Base interactions energy: -437.549 where: short stacking energy: -169.850 Base-Backbone interact. energy: -3.644 local terms energy: -215.788156 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -42.796 flat angles C4'-P-C4' energy: -45.440 flat angles P-C4'-P energy: -35.171 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -775.922506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.922506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.322506 (E_RNA) where: Base-Base interactions energy: -431.360 where: short stacking energy: -168.814 Base-Backbone interact. energy: -2.966 local terms energy: -211.996270 where: bonds (distance) C4'-P energy: -43.596 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -44.014 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: -129.600 (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: 6 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -784.834816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.834816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.434816 (E_RNA) where: Base-Base interactions energy: -435.153 where: short stacking energy: -167.056 Base-Backbone interact. energy: -2.966 local terms energy: -215.316239 where: bonds (distance) C4'-P energy: -46.316 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -34.462 tors. eta vs tors. theta energy: -46.831 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: 4, replica: 2 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -767.493630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.493630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.093630 (E_RNA) where: Base-Base interactions energy: -427.495 where: short stacking energy: -156.404 Base-Backbone interact. energy: -0.971 local terms energy: -207.626762 where: bonds (distance) C4'-P energy: -45.988 bonds (distance) P-C4' energy: -46.154 flat angles C4'-P-C4' energy: -41.519 flat angles P-C4'-P energy: -30.656 tors. eta vs tors. theta energy: -43.311 Dist. restrs. and SS energy: -131.400 (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: 487 Temperature: 1.100000 Total energy: -769.801443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.801443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.401443 (E_RNA) where: Base-Base interactions energy: -418.857 where: short stacking energy: -163.330 Base-Backbone interact. energy: -2.542 local terms energy: -217.002384 where: bonds (distance) C4'-P energy: -45.277 bonds (distance) P-C4' energy: -44.163 flat angles C4'-P-C4' energy: -45.199 flat angles P-C4'-P energy: -34.793 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: -131.400 (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: 487 Temperature: 1.150000 Total energy: -774.156973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.156973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.556973 (E_RNA) where: Base-Base interactions energy: -431.069 where: short stacking energy: -165.179 Base-Backbone interact. energy: -3.342 local terms energy: -210.145813 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -40.659 flat angles C4'-P-C4' energy: -42.225 flat angles P-C4'-P energy: -33.029 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: -129.600 (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: 487 Temperature: 1.200000 Total energy: -757.057799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.057799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.657799 (E_RNA) where: Base-Base interactions energy: -412.962 where: short stacking energy: -145.334 Base-Backbone interact. energy: -3.059 local terms energy: -209.636975 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -45.427 flat angles C4'-P-C4' energy: -44.191 flat angles P-C4'-P energy: -35.325 tors. eta vs tors. theta energy: -40.113 Dist. restrs. and SS energy: -131.400 (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: 487 Temperature: 1.250000 Total energy: -752.350927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.350927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.950927 (E_RNA) where: Base-Base interactions energy: -405.618 where: short stacking energy: -159.836 Base-Backbone interact. energy: -3.044 local terms energy: -212.288906 where: bonds (distance) C4'-P energy: -42.362 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -45.348 flat angles P-C4'-P energy: -35.051 tors. eta vs tors. theta energy: -44.088 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: 9, replica: 8 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -745.052554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.052554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.052554 (E_RNA) where: Base-Base interactions energy: -411.433 where: short stacking energy: -159.955 Base-Backbone interact. energy: -2.870 local terms energy: -204.749378 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -45.132 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -43.512 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -749.962318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.962318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.562318 (E_RNA) where: Base-Base interactions energy: -410.554 where: short stacking energy: -150.451 Base-Backbone interact. energy: -3.341 local terms energy: -204.667302 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -41.968 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -39.979 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: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -779.300779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.300779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.500779 (E_RNA) where: Base-Base interactions energy: -429.758 where: short stacking energy: -165.234 Base-Backbone interact. energy: -3.039 local terms energy: -218.704544 where: bonds (distance) C4'-P energy: -45.307 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -44.173 flat angles P-C4'-P energy: -35.437 tors. eta vs tors. theta energy: -48.547 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: 2, replica: 9 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -777.052317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.052317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.652317 (E_RNA) where: Base-Base interactions energy: -429.599 where: short stacking energy: -161.910 Base-Backbone interact. energy: -3.027 local terms energy: -213.026919 where: bonds (distance) C4'-P energy: -48.461 bonds (distance) P-C4' energy: -44.186 flat angles C4'-P-C4' energy: -42.067 flat angles P-C4'-P energy: -32.022 tors. eta vs tors. theta energy: -46.291 Dist. restrs. and SS energy: -131.400 (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: 488 Temperature: 1.000000 Total energy: -781.546275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.546275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.346275 (E_RNA) where: Base-Base interactions energy: -429.871 where: short stacking energy: -164.843 Base-Backbone interact. energy: -2.890 local terms energy: -215.585399 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -40.966 flat angles P-C4'-P energy: -34.945 tors. eta vs tors. theta energy: -49.043 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: 4, replica: 2 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -773.217495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.217495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.817495 (E_RNA) where: Base-Base interactions energy: -425.714 where: short stacking energy: -166.939 Base-Backbone interact. energy: -3.236 local terms energy: -212.867940 where: bonds (distance) C4'-P energy: -44.916 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -42.108 flat angles P-C4'-P energy: -32.726 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: -131.400 (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: 488 Temperature: 1.100000 Total energy: -769.175374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.175374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.975374 (E_RNA) where: Base-Base interactions energy: -422.750 where: short stacking energy: -160.359 Base-Backbone interact. energy: -4.233 local terms energy: -208.991979 where: bonds (distance) C4'-P energy: -47.232 bonds (distance) P-C4' energy: -39.226 flat angles C4'-P-C4' energy: -43.020 flat angles P-C4'-P energy: -34.170 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: 488 Temperature: 1.150000 Total energy: -773.579188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.579188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.179188 (E_RNA) where: Base-Base interactions energy: -424.820 where: short stacking energy: -163.424 Base-Backbone interact. energy: -2.051 local terms energy: -215.308111 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -42.511 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -47.686 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: 7, replica: 5 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -752.605067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.605067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.405067 (E_RNA) where: Base-Base interactions energy: -416.886 where: short stacking energy: -166.203 Base-Backbone interact. energy: -3.177 local terms energy: -199.342124 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -41.039 flat angles P-C4'-P energy: -32.390 tors. eta vs tors. theta energy: -46.345 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: 8, replica: 3 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -760.812663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.812663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.612663 (E_RNA) where: Base-Base interactions energy: -406.390 where: short stacking energy: -150.189 Base-Backbone interact. energy: -3.792 local terms energy: -217.430386 where: bonds (distance) C4'-P energy: -45.949 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -44.439 flat angles P-C4'-P energy: -35.617 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: 9, replica: 10 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -746.616289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.616289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.816289 (E_RNA) where: Base-Base interactions energy: -412.895 where: short stacking energy: -162.746 Base-Backbone interact. energy: -3.017 local terms energy: -202.904598 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -43.987 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -31.347 tors. eta vs tors. theta energy: -47.257 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: 10, replica: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -763.299815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.299815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.899815 (E_RNA) where: Base-Base interactions energy: -424.534 where: short stacking energy: -159.163 Base-Backbone interact. energy: -3.120 local terms energy: -204.245687 where: bonds (distance) C4'-P energy: -44.846 bonds (distance) P-C4' energy: -40.762 flat angles C4'-P-C4' energy: -41.233 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: -131.400 (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: 489 Temperature: 0.900000 Total energy: -783.506577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.506577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.706577 (E_RNA) where: Base-Base interactions energy: -439.832 where: short stacking energy: -170.992 Base-Backbone interact. energy: -3.199 local terms energy: -212.675465 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -44.225 flat angles C4'-P-C4' energy: -43.429 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -47.950 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: 2, replica: 6 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -785.039375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.039375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.639375 (E_RNA) where: Base-Base interactions energy: -436.119 where: short stacking energy: -170.815 Base-Backbone interact. energy: -3.057 local terms energy: -214.463730 where: bonds (distance) C4'-P energy: -45.939 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -44.024 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: -131.400 (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: 489 Temperature: 1.000000 Total energy: -784.698472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.698472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.498472 (E_RNA) where: Base-Base interactions energy: -433.646 where: short stacking energy: -168.975 Base-Backbone interact. energy: -2.951 local terms energy: -214.902010 where: bonds (distance) C4'-P energy: -47.413 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -41.507 flat angles P-C4'-P energy: -34.019 tors. eta vs tors. theta energy: -47.706 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: 4, replica: 4 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -776.327375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.327375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.327375 (E_RNA) where: Base-Base interactions energy: -434.259 where: short stacking energy: -165.070 Base-Backbone interact. energy: -3.354 local terms energy: -212.714228 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -43.827 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -47.092 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: 5, replica: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -766.352759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.352759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.952759 (E_RNA) where: Base-Base interactions energy: -423.956 where: short stacking energy: -166.391 Base-Backbone interact. energy: -3.158 local terms energy: -207.839428 where: bonds (distance) C4'-P energy: -44.942 bonds (distance) P-C4' energy: -41.353 flat angles C4'-P-C4' energy: -42.108 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: -47.431 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: 6, replica: 1 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -765.656695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.656695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.456695 (E_RNA) where: Base-Base interactions energy: -421.909 where: short stacking energy: -157.763 Base-Backbone interact. energy: -3.139 local terms energy: -207.408519 where: bonds (distance) C4'-P energy: -39.252 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -45.463 flat angles P-C4'-P energy: -35.366 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: 5 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -755.899682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.899682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.499682 (E_RNA) where: Base-Base interactions energy: -416.547 where: short stacking energy: -163.999 Base-Backbone interact. energy: -3.168 local terms energy: -204.784371 where: bonds (distance) C4'-P energy: -41.092 bonds (distance) P-C4' energy: -43.287 flat angles C4'-P-C4' energy: -41.376 flat angles P-C4'-P energy: -33.136 tors. eta vs tors. theta energy: -45.893 Dist. restrs. and SS energy: -131.400 (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: 489 Temperature: 1.250000 Total energy: -767.732268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.732268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.532268 (E_RNA) where: Base-Base interactions energy: -421.366 where: short stacking energy: -163.225 Base-Backbone interact. energy: -2.374 local terms energy: -210.791496 where: bonds (distance) C4'-P energy: -44.392 bonds (distance) P-C4' energy: -40.277 flat angles C4'-P-C4' energy: -44.987 flat angles P-C4'-P energy: -34.474 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: 9, replica: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -754.008042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.008042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.008042 (E_RNA) where: Base-Base interactions energy: -420.315 where: short stacking energy: -157.457 Base-Backbone interact. energy: -2.966 local terms energy: -204.727242 where: bonds (distance) C4'-P energy: -46.353 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -43.225 flat angles P-C4'-P energy: -30.983 tors. eta vs tors. theta energy: -45.246 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -753.654176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.654176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.054176 (E_RNA) where: Base-Base interactions energy: -410.699 where: short stacking energy: -156.153 Base-Backbone interact. energy: -4.123 local terms energy: -209.232424 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -44.888 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -46.366 Dist. restrs. and SS energy: -129.600 (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: 490 Temperature: 0.900000 Total energy: -779.373143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.373143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.373143 (E_RNA) where: Base-Base interactions energy: -434.887 where: short stacking energy: -170.573 Base-Backbone interact. energy: -3.383 local terms energy: -215.102368 where: bonds (distance) C4'-P energy: -48.829 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -39.898 flat angles P-C4'-P energy: -34.259 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -781.741854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.741854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.541854 (E_RNA) where: Base-Base interactions energy: -430.430 where: short stacking energy: -169.925 Base-Backbone interact. energy: -2.924 local terms energy: -215.187656 where: bonds (distance) C4'-P energy: -47.119 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -35.726 tors. eta vs tors. theta energy: -49.602 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: 3, replica: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -779.987745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.987745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.587745 (E_RNA) where: Base-Base interactions energy: -430.837 where: short stacking energy: -160.924 Base-Backbone interact. energy: -3.023 local terms energy: -214.728459 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -45.218 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -45.727 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: 4, replica: 4 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -775.676482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.676482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.876482 (E_RNA) where: Base-Base interactions energy: -432.521 where: short stacking energy: -162.396 Base-Backbone interact. energy: -3.141 local terms energy: -212.214462 where: bonds (distance) C4'-P energy: -44.610 bonds (distance) P-C4' energy: -43.306 flat angles C4'-P-C4' energy: -44.606 flat angles P-C4'-P energy: -34.547 tors. eta vs tors. theta energy: -45.145 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: 5, replica: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -760.884799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.884799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.084799 (E_RNA) where: Base-Base interactions energy: -421.737 where: short stacking energy: -169.654 Base-Backbone interact. energy: -3.005 local terms energy: -208.342986 where: bonds (distance) C4'-P energy: -45.182 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -41.018 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: -127.800 (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: 490 Temperature: 1.150000 Total energy: -774.650671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.650671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.050671 (E_RNA) where: Base-Base interactions energy: -431.325 where: short stacking energy: -167.383 Base-Backbone interact. energy: -2.991 local terms energy: -210.735171 where: bonds (distance) C4'-P energy: -46.470 bonds (distance) P-C4' energy: -43.644 flat angles C4'-P-C4' energy: -39.076 flat angles P-C4'-P energy: -31.946 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: -129.600 (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: 490 Temperature: 1.200000 Total energy: -757.772487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.772487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.572487 (E_RNA) where: Base-Base interactions energy: -414.378 where: short stacking energy: -165.849 Base-Backbone interact. energy: -1.938 local terms energy: -208.256902 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -42.227 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: -133.200 (S_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: 490 Temperature: 1.250000 Total energy: -753.041887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.041887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.041887 (E_RNA) where: Base-Base interactions energy: -413.580 where: short stacking energy: -158.817 Base-Backbone interact. energy: -3.111 local terms energy: -210.350483 where: bonds (distance) C4'-P energy: -45.828 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -44.776 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -43.149 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -751.450056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.450056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.050056 (E_RNA) where: Base-Base interactions energy: -410.712 where: short stacking energy: -160.516 Base-Backbone interact. energy: -3.218 local terms energy: -206.120798 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -37.726 flat angles P-C4'-P energy: -34.971 tors. eta vs tors. theta energy: -46.817 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: 490 Temperature: 1.350000 Total energy: -741.214367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.214367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.614367 (E_RNA) where: Base-Base interactions energy: -405.755 where: short stacking energy: -155.674 Base-Backbone interact. energy: -3.296 local terms energy: -202.564052 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -35.475 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -44.192 Dist. restrs. and SS energy: -129.600 (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: 491 Temperature: 0.900000 Total energy: -779.798556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.798556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.998556 (E_RNA) where: Base-Base interactions energy: -432.263 where: short stacking energy: -168.912 Base-Backbone interact. energy: -2.983 local terms energy: -216.752982 where: bonds (distance) C4'-P energy: -45.377 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -45.697 flat angles P-C4'-P energy: -33.721 tors. eta vs tors. theta energy: -47.334 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: 2, replica: 9 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -786.984045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.984045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.784045 (E_RNA) where: Base-Base interactions energy: -440.397 where: short stacking energy: -168.782 Base-Backbone interact. energy: -2.935 local terms energy: -210.451797 where: bonds (distance) C4'-P energy: -48.676 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -42.064 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -45.488 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: 6 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -772.809863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.809863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.609863 (E_RNA) where: Base-Base interactions energy: -428.551 where: short stacking energy: -163.488 Base-Backbone interact. energy: -2.975 local terms energy: -208.083091 where: bonds (distance) C4'-P energy: -44.831 bonds (distance) P-C4' energy: -39.471 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: -133.200 (S_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: 491 Temperature: 1.050000 Total energy: -773.599860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.599860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.199860 (E_RNA) where: Base-Base interactions energy: -423.665 where: short stacking energy: -161.083 Base-Backbone interact. energy: -3.226 local terms energy: -215.309105 where: bonds (distance) C4'-P energy: -45.580 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -45.045 flat angles P-C4'-P energy: -35.139 tors. eta vs tors. theta energy: -45.060 Dist. restrs. and SS energy: -131.400 (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: 491 Temperature: 1.100000 Total energy: -768.658657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.658657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.058657 (E_RNA) where: Base-Base interactions energy: -434.476 where: short stacking energy: -159.225 Base-Backbone interact. energy: -3.124 local terms energy: -201.458884 where: bonds (distance) C4'-P energy: -42.102 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -40.827 flat angles P-C4'-P energy: -31.451 tors. eta vs tors. theta energy: -43.638 Dist. restrs. and SS energy: -129.600 (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: 491 Temperature: 1.150000 Total energy: -768.606269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.606269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.406269 (E_RNA) where: Base-Base interactions energy: -418.961 where: short stacking energy: -160.141 Base-Backbone interact. energy: -3.687 local terms energy: -212.758936 where: bonds (distance) C4'-P energy: -45.344 bonds (distance) P-C4' energy: -39.986 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -32.716 tors. eta vs tors. theta energy: -50.367 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: 7, replica: 1 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -768.550018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.550018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.150018 (E_RNA) where: Base-Base interactions energy: -427.087 where: short stacking energy: -161.794 Base-Backbone interact. energy: -3.057 local terms energy: -207.006272 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -42.234 flat angles C4'-P-C4' energy: -41.691 flat angles P-C4'-P energy: -35.484 tors. eta vs tors. theta energy: -48.292 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: 8 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -761.957431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.957431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.757431 (E_RNA) where: Base-Base interactions energy: -427.783 where: short stacking energy: -163.381 Base-Backbone interact. energy: -3.067 local terms energy: -197.907473 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -40.152 flat angles C4'-P-C4' energy: -42.822 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -44.379 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: 9, replica: 5 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -753.265727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.265727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.465727 (E_RNA) where: Base-Base interactions energy: -417.455 where: short stacking energy: -158.888 Base-Backbone interact. energy: -3.643 local terms energy: -204.367265 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -40.262 flat angles P-C4'-P energy: -34.842 tors. eta vs tors. theta energy: -42.430 Dist. restrs. and SS energy: -127.800 (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: 491 Temperature: 1.350000 Total energy: -740.113600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.113600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.513600 (E_RNA) where: Base-Base interactions energy: -397.166 where: short stacking energy: -154.635 Base-Backbone interact. energy: -3.165 local terms energy: -210.182479 where: bonds (distance) C4'-P energy: -48.046 bonds (distance) P-C4' energy: -42.672 flat angles C4'-P-C4' energy: -44.103 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -44.001 Dist. restrs. and SS energy: -129.600 (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: 492 Temperature: 0.900000 Total energy: -792.747393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.747393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.547393 (E_RNA) where: Base-Base interactions energy: -440.185 where: short stacking energy: -173.866 Base-Backbone interact. energy: -2.689 local terms energy: -216.673501 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -40.766 flat angles P-C4'-P energy: -35.583 tors. eta vs tors. theta energy: -48.800 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: 492 Temperature: 0.950000 Total energy: -784.299781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.299781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.899781 (E_RNA) where: Base-Base interactions energy: -433.582 where: short stacking energy: -166.730 Base-Backbone interact. energy: -3.813 local terms energy: -215.504510 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -44.247 flat angles P-C4'-P energy: -34.189 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: -131.400 (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: 492 Temperature: 1.000000 Total energy: -771.031258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.031258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.631258 (E_RNA) where: Base-Base interactions energy: -427.556 where: short stacking energy: -161.740 Base-Backbone interact. energy: -3.196 local terms energy: -208.879864 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -42.084 flat angles C4'-P-C4' energy: -44.922 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -43.385 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: 4, replica: 2 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -772.856267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.856267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.056267 (E_RNA) where: Base-Base interactions energy: -429.444 where: short stacking energy: -172.267 Base-Backbone interact. energy: -4.169 local terms energy: -211.443171 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -43.049 flat angles C4'-P-C4' energy: -43.220 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -46.342 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: 5, replica: 4 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -773.184820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.184820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.384820 (E_RNA) where: Base-Base interactions energy: -437.603 where: short stacking energy: -167.525 Base-Backbone interact. energy: -3.201 local terms energy: -204.580964 where: bonds (distance) C4'-P energy: -44.634 bonds (distance) P-C4' energy: -42.329 flat angles C4'-P-C4' energy: -44.526 flat angles P-C4'-P energy: -28.653 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: 10 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -758.858057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.858057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.658057 (E_RNA) where: Base-Base interactions energy: -414.474 where: short stacking energy: -163.813 Base-Backbone interact. energy: -2.976 local terms energy: -208.208244 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -42.115 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -31.502 tors. eta vs tors. theta energy: -43.570 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: 7, replica: 8 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -750.912015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.912015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.112015 (E_RNA) where: Base-Base interactions energy: -414.254 where: short stacking energy: -155.498 Base-Backbone interact. energy: -3.047 local terms energy: -205.811477 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -42.983 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -43.036 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: 8, replica: 1 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -773.448189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.448189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.848189 (E_RNA) where: Base-Base interactions energy: -428.955 where: short stacking energy: -159.101 Base-Backbone interact. energy: -2.595 local terms energy: -212.297880 where: bonds (distance) C4'-P energy: -46.002 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -44.480 flat angles P-C4'-P energy: -31.545 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: -129.600 (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: 492 Temperature: 1.300000 Total energy: -746.329802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.329802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.729802 (E_RNA) where: Base-Base interactions energy: -406.071 where: short stacking energy: -157.422 Base-Backbone interact. energy: -4.165 local terms energy: -206.493918 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -43.483 flat angles C4'-P-C4' energy: -40.745 flat angles P-C4'-P energy: -32.267 tors. eta vs tors. theta energy: -46.569 Dist. restrs. and SS energy: -129.600 (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: 492 Temperature: 1.350000 Total energy: -745.824216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.824216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.424216 (E_RNA) where: Base-Base interactions energy: -412.323 where: short stacking energy: -156.610 Base-Backbone interact. energy: -3.184 local terms energy: -207.917337 where: bonds (distance) C4'-P energy: -43.402 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -45.004 flat angles P-C4'-P energy: -31.186 tors. eta vs tors. theta energy: -47.116 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -789.934736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.934736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.734736 (E_RNA) where: Base-Base interactions energy: -440.153 where: short stacking energy: -163.422 Base-Backbone interact. energy: -3.132 local terms energy: -213.449980 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -42.287 flat angles C4'-P-C4' energy: -43.450 flat angles P-C4'-P energy: -31.982 tors. eta vs tors. theta energy: -48.761 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: 493 Temperature: 0.950000 Total energy: -781.709562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.709562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.709562 (E_RNA) where: Base-Base interactions energy: -435.413 where: short stacking energy: -174.027 Base-Backbone interact. energy: -2.701 local terms energy: -217.596198 where: bonds (distance) C4'-P energy: -44.963 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -44.721 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -782.489903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.489903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.089903 (E_RNA) where: Base-Base interactions energy: -434.800 where: short stacking energy: -166.305 Base-Backbone interact. energy: -3.031 local terms energy: -213.259082 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -41.007 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -49.241 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: 4, replica: 4 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -775.687669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.687669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.687669 (E_RNA) where: Base-Base interactions energy: -436.223 where: short stacking energy: -168.485 Base-Backbone interact. energy: -3.027 local terms energy: -210.437456 where: bonds (distance) C4'-P energy: -42.429 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -45.359 flat angles P-C4'-P energy: -33.323 tors. eta vs tors. theta energy: -46.014 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -767.620856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.620856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.020856 (E_RNA) where: Base-Base interactions energy: -429.235 where: short stacking energy: -171.190 Base-Backbone interact. energy: -2.979 local terms energy: -205.806724 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -40.705 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -46.893 Dist. restrs. and SS energy: -129.600 (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: 493 Temperature: 1.150000 Total energy: -760.332347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.332347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.732347 (E_RNA) where: Base-Base interactions energy: -415.062 where: short stacking energy: -161.456 Base-Backbone interact. energy: -3.311 local terms energy: -212.359560 where: bonds (distance) C4'-P energy: -48.204 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -39.434 flat angles P-C4'-P energy: -34.988 tors. eta vs tors. theta energy: -46.360 Dist. restrs. and SS energy: -129.600 (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: 493 Temperature: 1.200000 Total energy: -755.461574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.461574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.061574 (E_RNA) where: Base-Base interactions energy: -420.055 where: short stacking energy: -157.352 Base-Backbone interact. energy: -3.403 local terms energy: -200.602869 where: bonds (distance) C4'-P energy: -42.418 bonds (distance) P-C4' energy: -40.251 flat angles C4'-P-C4' energy: -38.225 flat angles P-C4'-P energy: -33.306 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: 3 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -744.212094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.212094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.012094 (E_RNA) where: Base-Base interactions energy: -406.416 where: short stacking energy: -158.781 Base-Backbone interact. energy: -2.915 local terms energy: -201.680833 where: bonds (distance) C4'-P energy: -44.801 bonds (distance) P-C4' energy: -42.756 flat angles C4'-P-C4' energy: -38.598 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: -44.365 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: 9, replica: 1 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -763.313932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.313932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.913932 (E_RNA) where: Base-Base interactions energy: -417.903 where: short stacking energy: -166.291 Base-Backbone interact. energy: -3.007 local terms energy: -211.003293 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -42.591 flat angles P-C4'-P energy: -34.996 tors. eta vs tors. theta energy: -45.128 Dist. restrs. and SS energy: -131.400 (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: 493 Temperature: 1.350000 Total energy: -753.850691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.850691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.050691 (E_RNA) where: Base-Base interactions energy: -410.368 where: short stacking energy: -157.474 Base-Backbone interact. energy: -3.854 local terms energy: -211.829062 where: bonds (distance) C4'-P energy: -47.819 bonds (distance) P-C4' energy: -40.593 flat angles C4'-P-C4' energy: -45.808 flat angles P-C4'-P energy: -31.384 tors. eta vs tors. theta energy: -46.225 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: 1, replica: 9 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -790.109868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.109868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.709868 (E_RNA) where: Base-Base interactions energy: -436.144 where: short stacking energy: -167.178 Base-Backbone interact. energy: -3.086 local terms energy: -219.480301 where: bonds (distance) C4'-P energy: -47.389 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -44.789 flat angles P-C4'-P energy: -33.280 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: 2, replica: 6 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -780.971588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.971588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.771588 (E_RNA) where: Base-Base interactions energy: -429.265 where: short stacking energy: -167.131 Base-Backbone interact. energy: -3.455 local terms energy: -215.052282 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -44.947 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -35.632 tors. eta vs tors. theta energy: -49.267 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: 7 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -781.342541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.342541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.942541 (E_RNA) where: Base-Base interactions energy: -441.277 where: short stacking energy: -169.088 Base-Backbone interact. energy: -2.202 local terms energy: -206.463154 where: bonds (distance) C4'-P energy: -41.792 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -33.807 tors. eta vs tors. theta energy: -48.405 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: 4 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -769.832848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.832848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.632848 (E_RNA) where: Base-Base interactions energy: -427.160 where: short stacking energy: -166.137 Base-Backbone interact. energy: -3.076 local terms energy: -206.397286 where: bonds (distance) C4'-P energy: -47.201 bonds (distance) P-C4' energy: -40.054 flat angles C4'-P-C4' energy: -40.614 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -47.456 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -766.356407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.356407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.956407 (E_RNA) where: Base-Base interactions energy: -423.727 where: short stacking energy: -162.422 Base-Backbone interact. energy: -3.328 local terms energy: -207.900765 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -42.212 flat angles C4'-P-C4' energy: -44.534 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -45.196 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: 6, replica: 2 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -770.203916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.203916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.603916 (E_RNA) where: Base-Base interactions energy: -423.310 where: short stacking energy: -165.704 Base-Backbone interact. energy: -2.617 local terms energy: -214.677145 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -36.558 tors. eta vs tors. theta energy: -45.919 Dist. restrs. and SS energy: -129.600 (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: 494 Temperature: 1.200000 Total energy: -758.968254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.968254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.168254 (E_RNA) where: Base-Base interactions energy: -419.139 where: short stacking energy: -157.980 Base-Backbone interact. energy: -3.204 local terms energy: -208.825101 where: bonds (distance) C4'-P energy: -43.903 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -42.725 flat angles P-C4'-P energy: -36.683 tors. eta vs tors. theta energy: -44.510 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: 8, replica: 3 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -759.941759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.941759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.541759 (E_RNA) where: Base-Base interactions energy: -413.173 where: short stacking energy: -152.958 Base-Backbone interact. energy: -3.079 local terms energy: -212.289516 where: bonds (distance) C4'-P energy: -48.018 bonds (distance) P-C4' energy: -38.158 flat angles C4'-P-C4' energy: -44.700 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: -131.400 (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: 494 Temperature: 1.300000 Total energy: -753.125100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.125100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.925100 (E_RNA) where: Base-Base interactions energy: -415.035 where: short stacking energy: -158.325 Base-Backbone interact. energy: -3.661 local terms energy: -210.228861 where: bonds (distance) C4'-P energy: -42.797 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -41.492 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -753.833368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.833368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.233368 (E_RNA) where: Base-Base interactions energy: -412.507 where: short stacking energy: -155.750 Base-Backbone interact. energy: -3.220 local terms energy: -208.506946 where: bonds (distance) C4'-P energy: -44.123 bonds (distance) P-C4' energy: -41.135 flat angles C4'-P-C4' energy: -45.547 flat angles P-C4'-P energy: -34.504 tors. eta vs tors. theta energy: -43.197 Dist. restrs. and SS energy: -129.600 (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: 495 Temperature: 0.900000 Total energy: -785.680730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.680730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.280730 (E_RNA) where: Base-Base interactions energy: -438.074 where: short stacking energy: -168.621 Base-Backbone interact. energy: -2.944 local terms energy: -213.262803 where: bonds (distance) C4'-P energy: -44.801 bonds (distance) P-C4' energy: -41.263 flat angles C4'-P-C4' energy: -45.044 flat angles P-C4'-P energy: -33.122 tors. eta vs tors. theta energy: -49.032 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: 7 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -784.208476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.208476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.808476 (E_RNA) where: Base-Base interactions energy: -432.317 where: short stacking energy: -166.033 Base-Backbone interact. energy: -5.653 local terms energy: -214.837882 where: bonds (distance) C4'-P energy: -43.871 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -45.670 flat angles P-C4'-P energy: -32.226 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: -131.400 (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: 495 Temperature: 1.000000 Total energy: -779.703785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.703785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.103785 (E_RNA) where: Base-Base interactions energy: -429.177 where: short stacking energy: -167.885 Base-Backbone interact. energy: -4.667 local terms energy: -216.259488 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -42.781 flat angles C4'-P-C4' energy: -43.881 flat angles P-C4'-P energy: -33.761 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: -129.600 (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: 495 Temperature: 1.050000 Total energy: -774.281026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.281026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.881026 (E_RNA) where: Base-Base interactions energy: -431.115 where: short stacking energy: -168.645 Base-Backbone interact. energy: -3.128 local terms energy: -208.638088 where: bonds (distance) C4'-P energy: -44.220 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -42.793 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -50.130 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: 5, replica: 4 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -763.516148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.516148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.916148 (E_RNA) where: Base-Base interactions energy: -418.107 where: short stacking energy: -157.662 Base-Backbone interact. energy: -3.247 local terms energy: -212.561886 where: bonds (distance) C4'-P energy: -46.946 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -45.208 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: -129.600 (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: 495 Temperature: 1.150000 Total energy: -759.168162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.168162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.568162 (E_RNA) where: Base-Base interactions energy: -415.812 where: short stacking energy: -157.340 Base-Backbone interact. energy: -2.999 local terms energy: -210.757254 where: bonds (distance) C4'-P energy: -46.159 bonds (distance) P-C4' energy: -41.247 flat angles C4'-P-C4' energy: -45.153 flat angles P-C4'-P energy: -32.940 tors. eta vs tors. theta energy: -45.259 Dist. restrs. and SS energy: -129.600 (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: 495 Temperature: 1.200000 Total energy: -763.840937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.840937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.440937 (E_RNA) where: Base-Base interactions energy: -413.040 where: short stacking energy: -159.389 Base-Backbone interact. energy: -2.858 local terms energy: -216.543285 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -41.704 flat angles C4'-P-C4' energy: -46.470 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -46.875 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: 8, replica: 5 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -741.897550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.897550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.297550 (E_RNA) where: Base-Base interactions energy: -404.964 where: short stacking energy: -157.542 Base-Backbone interact. energy: -2.797 local terms energy: -204.536540 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -44.521 flat angles P-C4'-P energy: -31.863 tors. eta vs tors. theta energy: -43.633 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: 9, replica: 3 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -758.661141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.661141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.261141 (E_RNA) where: Base-Base interactions energy: -418.987 where: short stacking energy: -164.848 Base-Backbone interact. energy: -3.136 local terms energy: -205.137585 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -29.428 tors. eta vs tors. theta energy: -46.737 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: 10, replica: 1 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -755.818721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.818721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.618721 (E_RNA) where: Base-Base interactions energy: -419.282 where: short stacking energy: -162.113 Base-Backbone interact. energy: -2.951 local terms energy: -209.384902 where: bonds (distance) C4'-P energy: -46.055 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -38.099 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -785.603116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.603116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.203116 (E_RNA) where: Base-Base interactions energy: -438.029 where: short stacking energy: -169.720 Base-Backbone interact. energy: -3.351 local terms energy: -212.823859 where: bonds (distance) C4'-P energy: -43.584 bonds (distance) P-C4' energy: -44.156 flat angles C4'-P-C4' energy: -44.320 flat angles P-C4'-P energy: -34.422 tors. eta vs tors. theta energy: -46.342 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: 2, replica: 9 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -777.535674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.535674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.135674 (E_RNA) where: Base-Base interactions energy: -428.757 where: short stacking energy: -159.961 Base-Backbone interact. energy: -3.363 local terms energy: -214.015794 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -44.372 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -46.561 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: 8 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -782.766963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.766963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.366963 (E_RNA) where: Base-Base interactions energy: -434.405 where: short stacking energy: -166.557 Base-Backbone interact. energy: -2.984 local terms energy: -213.978425 where: bonds (distance) C4'-P energy: -44.594 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -41.835 flat angles P-C4'-P energy: -33.640 tors. eta vs tors. theta energy: -49.870 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: 4, replica: 6 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -773.254911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.254911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.854911 (E_RNA) where: Base-Base interactions energy: -423.669 where: short stacking energy: -166.316 Base-Backbone interact. energy: -2.993 local terms energy: -215.192753 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -46.053 flat angles P-C4'-P energy: -34.874 tors. eta vs tors. theta energy: -47.360 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: 5, replica: 10 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -771.515444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.515444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.515444 (E_RNA) where: Base-Base interactions energy: -426.212 where: short stacking energy: -158.197 Base-Backbone interact. energy: -2.789 local terms energy: -216.514805 where: bonds (distance) C4'-P energy: -45.417 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -46.477 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -47.028 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -774.700981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.700981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.300981 (E_RNA) where: Base-Base interactions energy: -427.326 where: short stacking energy: -166.025 Base-Backbone interact. energy: -3.027 local terms energy: -212.947854 where: bonds (distance) C4'-P energy: -45.700 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -43.295 flat angles P-C4'-P energy: -32.154 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: 7, replica: 5 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -760.304495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.304495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.904495 (E_RNA) where: Base-Base interactions energy: -411.619 where: short stacking energy: -154.881 Base-Backbone interact. energy: -2.916 local terms energy: -214.370160 where: bonds (distance) C4'-P energy: -48.597 bonds (distance) P-C4' energy: -41.946 flat angles C4'-P-C4' energy: -44.099 flat angles P-C4'-P energy: -33.694 tors. eta vs tors. theta energy: -46.034 Dist. restrs. and SS energy: -131.400 (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: 496 Temperature: 1.250000 Total energy: -763.949571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.949571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.349571 (E_RNA) where: Base-Base interactions energy: -429.852 where: short stacking energy: -168.050 Base-Backbone interact. energy: -2.862 local terms energy: -201.635849 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -36.304 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: -129.600 (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: 496 Temperature: 1.300000 Total energy: -749.425608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.425608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.825608 (E_RNA) where: Base-Base interactions energy: -409.197 where: short stacking energy: -152.172 Base-Backbone interact. energy: -2.929 local terms energy: -207.700125 where: bonds (distance) C4'-P energy: -43.906 bonds (distance) P-C4' energy: -42.949 flat angles C4'-P-C4' energy: -44.953 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: -44.152 Dist. restrs. and SS energy: -129.600 (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: 496 Temperature: 1.350000 Total energy: -746.078070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.078070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.878070 (E_RNA) where: Base-Base interactions energy: -403.277 where: short stacking energy: -153.577 Base-Backbone interact. energy: -2.965 local terms energy: -206.636348 where: bonds (distance) C4'-P energy: -40.383 bonds (distance) P-C4' energy: -41.669 flat angles C4'-P-C4' energy: -44.607 flat angles P-C4'-P energy: -33.992 tors. eta vs tors. theta energy: -45.986 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: 1, replica: 7 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -788.300789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.300789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.900789 (E_RNA) where: Base-Base interactions energy: -437.836 where: short stacking energy: -169.143 Base-Backbone interact. energy: -2.918 local terms energy: -216.147568 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -43.512 flat angles P-C4'-P energy: -33.659 tors. eta vs tors. theta energy: -47.158 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: 2, replica: 8 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -787.137268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.137268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.937268 (E_RNA) where: Base-Base interactions energy: -433.900 where: short stacking energy: -168.902 Base-Backbone interact. energy: -5.839 local terms energy: -214.198327 where: bonds (distance) C4'-P energy: -45.992 bonds (distance) P-C4' energy: -44.275 flat angles C4'-P-C4' energy: -41.922 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -47.973 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: 3, replica: 9 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -777.543550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.543550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.143550 (E_RNA) where: Base-Base interactions energy: -433.234 where: short stacking energy: -169.891 Base-Backbone interact. energy: -3.078 local terms energy: -209.831547 where: bonds (distance) C4'-P energy: -44.408 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -41.883 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: -131.400 (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: 497 Temperature: 1.050000 Total energy: -771.656378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.656378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.256378 (E_RNA) where: Base-Base interactions energy: -429.375 where: short stacking energy: -162.563 Base-Backbone interact. energy: -3.011 local terms energy: -207.870009 where: bonds (distance) C4'-P energy: -45.633 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -37.155 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: -131.400 (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: 497 Temperature: 1.100000 Total energy: -765.583392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.583392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.583392 (E_RNA) where: Base-Base interactions energy: -427.835 where: short stacking energy: -158.132 Base-Backbone interact. energy: -1.744 local terms energy: -210.004581 where: bonds (distance) C4'-P energy: -46.506 bonds (distance) P-C4' energy: -44.467 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -46.456 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -762.623394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.623394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.223394 (E_RNA) where: Base-Base interactions energy: -422.128 where: short stacking energy: -163.659 Base-Backbone interact. energy: -3.036 local terms energy: -206.058803 where: bonds (distance) C4'-P energy: -44.602 bonds (distance) P-C4' energy: -35.604 flat angles C4'-P-C4' energy: -45.574 flat angles P-C4'-P energy: -34.183 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: 7, replica: 4 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -777.233719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.233719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.833719 (E_RNA) where: Base-Base interactions energy: -431.505 where: short stacking energy: -171.377 Base-Backbone interact. energy: -2.982 local terms energy: -211.346636 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -44.102 flat angles C4'-P-C4' energy: -41.806 flat angles P-C4'-P energy: -33.431 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: -131.400 (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: 497 Temperature: 1.250000 Total energy: -748.137478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.137478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.337478 (E_RNA) where: Base-Base interactions energy: -404.270 where: short stacking energy: -160.041 Base-Backbone interact. energy: -2.904 local terms energy: -213.163381 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -41.748 flat angles C4'-P-C4' energy: -43.265 flat angles P-C4'-P energy: -34.574 tors. eta vs tors. theta energy: -48.133 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: 9, replica: 2 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -748.611268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.611268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.011268 (E_RNA) where: Base-Base interactions energy: -413.856 where: short stacking energy: -158.058 Base-Backbone interact. energy: -2.982 local terms energy: -202.173227 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -43.339 flat angles P-C4'-P energy: -34.463 tors. eta vs tors. theta energy: -42.384 Dist. restrs. and SS energy: -129.600 (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: 497 Temperature: 1.350000 Total energy: -756.589960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.589960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.189960 (E_RNA) where: Base-Base interactions energy: -411.086 where: short stacking energy: -154.331 Base-Backbone interact. energy: -2.739 local terms energy: -211.365755 where: bonds (distance) C4'-P energy: -48.482 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -37.853 flat angles P-C4'-P energy: -34.390 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: -131.400 (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: 498 Temperature: 0.900000 Total energy: -786.419192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.419192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.019192 (E_RNA) where: Base-Base interactions energy: -439.892 where: short stacking energy: -175.167 Base-Backbone interact. energy: -2.906 local terms energy: -212.221137 where: bonds (distance) C4'-P energy: -47.025 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -42.760 flat angles P-C4'-P energy: -30.267 tors. eta vs tors. theta energy: -49.696 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: 2, replica: 8 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -794.237770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.237770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.837770 (E_RNA) where: Base-Base interactions energy: -440.619 where: short stacking energy: -172.396 Base-Backbone interact. energy: -4.054 local terms energy: -218.164555 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -44.054 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -50.116 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: 3, replica: 9 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -777.088717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.088717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.688717 (E_RNA) where: Base-Base interactions energy: -426.220 where: short stacking energy: -163.402 Base-Backbone interact. energy: -2.953 local terms energy: -216.515112 where: bonds (distance) C4'-P energy: -46.039 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -44.237 flat angles P-C4'-P energy: -33.766 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: -131.400 (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: 498 Temperature: 1.050000 Total energy: -775.471795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.471795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.071795 (E_RNA) where: Base-Base interactions energy: -434.755 where: short stacking energy: -170.658 Base-Backbone interact. energy: -2.338 local terms energy: -206.978029 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -39.511 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -33.473 tors. eta vs tors. theta energy: -48.292 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: 5, replica: 10 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -767.170463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.170463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.170463 (E_RNA) where: Base-Base interactions energy: -425.273 where: short stacking energy: -162.424 Base-Backbone interact. energy: -2.981 local terms energy: -212.916745 where: bonds (distance) C4'-P energy: -47.439 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -42.578 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -47.380 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: 5 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -767.399012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.399012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.799012 (E_RNA) where: Base-Base interactions energy: -426.174 where: short stacking energy: -163.741 Base-Backbone interact. energy: -4.268 local terms energy: -207.357171 where: bonds (distance) C4'-P energy: -39.791 bonds (distance) P-C4' energy: -42.360 flat angles C4'-P-C4' energy: -41.720 flat angles P-C4'-P energy: -34.650 tors. eta vs tors. theta energy: -48.837 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: 7, replica: 4 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -772.070468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.070468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.670468 (E_RNA) where: Base-Base interactions energy: -425.954 where: short stacking energy: -160.986 Base-Backbone interact. energy: -4.217 local terms energy: -210.499846 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -42.589 flat angles P-C4'-P energy: -31.460 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: -131.400 (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: 498 Temperature: 1.250000 Total energy: -770.860642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.860642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.260642 (E_RNA) where: Base-Base interactions energy: -438.456 where: short stacking energy: -167.286 Base-Backbone interact. energy: -3.453 local terms energy: -199.351017 where: bonds (distance) C4'-P energy: -43.749 bonds (distance) P-C4' energy: -39.271 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -29.992 tors. eta vs tors. theta energy: -46.864 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: 498 Temperature: 1.300000 Total energy: -762.841849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.841849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.441849 (E_RNA) where: Base-Base interactions energy: -418.906 where: short stacking energy: -154.695 Base-Backbone interact. energy: -2.973 local terms energy: -209.562755 where: bonds (distance) C4'-P energy: -43.692 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -47.665 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: 10, replica: 2 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -743.932744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.932744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.332744 (E_RNA) where: Base-Base interactions energy: -404.530 where: short stacking energy: -143.778 Base-Backbone interact. energy: -3.092 local terms energy: -206.710121 where: bonds (distance) C4'-P energy: -41.244 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -44.544 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -44.698 Dist. restrs. and SS energy: -129.600 (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: 499 Temperature: 0.900000 Total energy: -793.454187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.454187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.054187 (E_RNA) where: Base-Base interactions energy: -445.077 where: short stacking energy: -175.146 Base-Backbone interact. energy: -2.936 local terms energy: -214.040472 where: bonds (distance) C4'-P energy: -44.681 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -49.748 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: 2, replica: 8 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -785.665187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.665187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.265187 (E_RNA) where: Base-Base interactions energy: -432.192 where: short stacking energy: -168.924 Base-Backbone interact. energy: -4.422 local terms energy: -217.651226 where: bonds (distance) C4'-P energy: -46.919 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -46.534 flat angles P-C4'-P energy: -32.067 tors. eta vs tors. theta energy: -48.748 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: 3, replica: 9 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -781.807664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.807664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.607664 (E_RNA) where: Base-Base interactions energy: -432.605 where: short stacking energy: -168.501 Base-Backbone interact. energy: -3.047 local terms energy: -212.955781 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -41.670 flat angles P-C4'-P energy: -34.604 tors. eta vs tors. theta energy: -47.075 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: 4, replica: 10 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -758.806621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.806621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.406621 (E_RNA) where: Base-Base interactions energy: -423.311 where: short stacking energy: -167.337 Base-Backbone interact. energy: -2.844 local terms energy: -201.251325 where: bonds (distance) C4'-P energy: -44.027 bonds (distance) P-C4' energy: -42.471 flat angles C4'-P-C4' energy: -42.571 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -46.557 Dist. restrs. and SS energy: -131.400 (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: 499 Temperature: 1.100000 Total energy: -774.093989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.093989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.693989 (E_RNA) where: Base-Base interactions energy: -426.111 where: short stacking energy: -168.764 Base-Backbone interact. energy: -2.972 local terms energy: -213.611068 where: bonds (distance) C4'-P energy: -44.673 bonds (distance) P-C4' energy: -42.005 flat angles C4'-P-C4' energy: -43.885 flat angles P-C4'-P energy: -34.032 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: -131.400 (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: 499 Temperature: 1.150000 Total energy: -777.140070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.140070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.940070 (E_RNA) where: Base-Base interactions energy: -431.317 where: short stacking energy: -166.589 Base-Backbone interact. energy: -3.305 local terms energy: -209.317367 where: bonds (distance) C4'-P energy: -44.499 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -39.994 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -51.181 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: 5 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -771.569676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.569676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.969676 (E_RNA) where: Base-Base interactions energy: -431.955 where: short stacking energy: -169.890 Base-Backbone interact. energy: -3.065 local terms energy: -206.949328 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -42.136 flat angles C4'-P-C4' energy: -39.190 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -49.736 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: 8, replica: 1 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -759.673043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.673043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.273043 (E_RNA) where: Base-Base interactions energy: -420.707 where: short stacking energy: -158.803 Base-Backbone interact. energy: -3.152 local terms energy: -204.413324 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -43.708 flat angles C4'-P-C4' energy: -41.601 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -46.351 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: 9, replica: 3 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -746.899779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.899779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.499779 (E_RNA) where: Base-Base interactions energy: -406.220 where: short stacking energy: -151.884 Base-Backbone interact. energy: -3.000 local terms energy: -206.279225 where: bonds (distance) C4'-P energy: -46.139 bonds (distance) P-C4' energy: -41.418 flat angles C4'-P-C4' energy: -41.463 flat angles P-C4'-P energy: -34.698 tors. eta vs tors. theta energy: -42.560 Dist. restrs. and SS energy: -131.400 (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: 499 Temperature: 1.350000 Total energy: -745.393942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.393942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.793942 (E_RNA) where: Base-Base interactions energy: -406.148 where: short stacking energy: -146.599 Base-Backbone interact. energy: -3.710 local terms energy: -205.936485 where: bonds (distance) C4'-P energy: -44.308 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -45.222 flat angles P-C4'-P energy: -33.579 tors. eta vs tors. theta energy: -42.508 Dist. restrs. and SS energy: -129.600 (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: 500 Temperature: 0.900000 Total energy: -787.453745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.453745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.053745 (E_RNA) where: Base-Base interactions energy: -437.404 where: short stacking energy: -167.071 Base-Backbone interact. energy: -3.008 local terms energy: -215.641499 where: bonds (distance) C4'-P energy: -48.295 bonds (distance) P-C4' energy: -41.925 flat angles C4'-P-C4' energy: -42.757 flat angles P-C4'-P energy: -35.698 tors. eta vs tors. theta energy: -46.966 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: 2, replica: 8 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -784.777143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.777143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.577143 (E_RNA) where: Base-Base interactions energy: -435.090 where: short stacking energy: -168.543 Base-Backbone interact. energy: -2.970 local terms energy: -213.517046 where: bonds (distance) C4'-P energy: -46.826 bonds (distance) P-C4' energy: -44.291 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -30.475 tors. eta vs tors. theta energy: -47.926 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: 3, replica: 9 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -779.298631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.298631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.898631 (E_RNA) where: Base-Base interactions energy: -428.525 where: short stacking energy: -166.045 Base-Backbone interact. energy: -2.927 local terms energy: -216.447142 where: bonds (distance) C4'-P energy: -47.964 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -42.903 flat angles P-C4'-P energy: -36.319 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: -131.400 (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: 500 Temperature: 1.050000 Total energy: -769.745061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.745061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.145061 (E_RNA) where: Base-Base interactions energy: -419.192 where: short stacking energy: -166.177 Base-Backbone interact. energy: -3.042 local terms energy: -217.911148 where: bonds (distance) C4'-P energy: -47.327 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -45.714 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: -129.600 (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: 500 Temperature: 1.100000 Total energy: -770.618094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.618094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.218094 (E_RNA) where: Base-Base interactions energy: -426.650 where: short stacking energy: -157.929 Base-Backbone interact. energy: -3.011 local terms energy: -209.557616 where: bonds (distance) C4'-P energy: -45.145 bonds (distance) P-C4' energy: -40.319 flat angles C4'-P-C4' energy: -44.647 flat angles P-C4'-P energy: -31.632 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: -131.400 (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: 500 Temperature: 1.150000 Total energy: -772.081388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.081388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.881388 (E_RNA) where: Base-Base interactions energy: -427.117 where: short stacking energy: -166.456 Base-Backbone interact. energy: -3.372 local terms energy: -208.392363 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -50.665 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: 5 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -767.108469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.108469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.108469 (E_RNA) where: Base-Base interactions energy: -426.528 where: short stacking energy: -156.377 Base-Backbone interact. energy: -4.348 local terms energy: -210.232977 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -32.613 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -749.535590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.535590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.135590 (E_RNA) where: Base-Base interactions energy: -409.571 where: short stacking energy: -153.515 Base-Backbone interact. energy: -2.670 local terms energy: -205.894291 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -40.468 flat angles C4'-P-C4' energy: -41.630 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -44.709 Dist. restrs. and SS energy: -131.400 (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: 500 Temperature: 1.300000 Total energy: -737.713619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.713619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.713619 (E_RNA) where: Base-Base interactions energy: -400.469 where: short stacking energy: -155.395 Base-Backbone interact. energy: -3.105 local terms energy: -208.139509 where: bonds (distance) C4'-P energy: -46.288 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -42.519 flat angles P-C4'-P energy: -32.377 tors. eta vs tors. theta energy: -46.627 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -760.884946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.884946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.484946 (E_RNA) where: Base-Base interactions energy: -416.455 where: short stacking energy: -166.308 Base-Backbone interact. energy: -3.026 local terms energy: -210.003905 where: bonds (distance) C4'-P energy: -46.432 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -37.980 flat angles P-C4'-P energy: -31.970 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: -131.400 (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: 501 Temperature: 0.900000 Total energy: -787.419411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.419411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.019411 (E_RNA) where: Base-Base interactions energy: -441.047 where: short stacking energy: -173.137 Base-Backbone interact. energy: -2.947 local terms energy: -212.025569 where: bonds (distance) C4'-P energy: -44.227 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -42.962 flat angles P-C4'-P energy: -32.996 tors. eta vs tors. theta energy: -47.999 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: 2, replica: 9 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -776.797824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.797824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.397824 (E_RNA) where: Base-Base interactions energy: -427.156 where: short stacking energy: -167.496 Base-Backbone interact. energy: -3.627 local terms energy: -214.614613 where: bonds (distance) C4'-P energy: -48.501 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -40.191 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: -131.400 (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: 501 Temperature: 1.000000 Total energy: -780.081672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.081672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.681672 (E_RNA) where: Base-Base interactions energy: -427.575 where: short stacking energy: -170.948 Base-Backbone interact. energy: -3.010 local terms energy: -218.096027 where: bonds (distance) C4'-P energy: -47.434 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -43.789 flat angles P-C4'-P energy: -32.433 tors. eta vs tors. theta energy: -51.227 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: 4, replica: 4 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -781.206584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.206584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.806584 (E_RNA) where: Base-Base interactions energy: -431.763 where: short stacking energy: -168.707 Base-Backbone interact. energy: -3.134 local terms energy: -214.909273 where: bonds (distance) C4'-P energy: -44.305 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -43.967 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -49.455 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: 5, replica: 10 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -766.560466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.560466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.960466 (E_RNA) where: Base-Base interactions energy: -421.937 where: short stacking energy: -161.393 Base-Backbone interact. energy: -3.055 local terms energy: -211.968457 where: bonds (distance) C4'-P energy: -46.742 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -44.262 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -47.327 Dist. restrs. and SS energy: -129.600 (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: 501 Temperature: 1.150000 Total energy: -769.549479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.549479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.549479 (E_RNA) where: Base-Base interactions energy: -430.955 where: short stacking energy: -165.873 Base-Backbone interact. energy: -3.142 local terms energy: -209.452433 where: bonds (distance) C4'-P energy: -41.009 bonds (distance) P-C4' energy: -43.901 flat angles C4'-P-C4' energy: -46.396 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -44.846 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -761.153414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.153414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.753414 (E_RNA) where: Base-Base interactions energy: -419.553 where: short stacking energy: -159.721 Base-Backbone interact. energy: -2.602 local terms energy: -207.598601 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -41.455 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -32.691 tors. eta vs tors. theta energy: -46.477 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: 8, replica: 2 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -739.269868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.269868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.069868 (E_RNA) where: Base-Base interactions energy: -401.575 where: short stacking energy: -153.661 Base-Backbone interact. energy: -2.900 local terms energy: -201.594357 where: bonds (distance) C4'-P energy: -46.350 bonds (distance) P-C4' energy: -40.944 flat angles C4'-P-C4' energy: -43.189 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -41.464 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: 1 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -749.325898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.325898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.925898 (E_RNA) where: Base-Base interactions energy: -412.534 where: short stacking energy: -157.846 Base-Backbone interact. energy: -2.975 local terms energy: -202.416248 where: bonds (distance) C4'-P energy: -45.588 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -40.127 flat angles P-C4'-P energy: -32.906 tors. eta vs tors. theta energy: -40.613 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: 10, replica: 3 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -744.288725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.288725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.888725 (E_RNA) where: Base-Base interactions energy: -403.422 where: short stacking energy: -159.357 Base-Backbone interact. energy: -2.662 local terms energy: -206.804616 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -43.238 flat angles C4'-P-C4' energy: -46.516 flat angles P-C4'-P energy: -33.964 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) replica 9 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 9030673 moves confirmed later: 10455299 all moves confirmed: 19485972 percent of confirmed moves: 2.435747 current total energy: -741.745256 recalc. total energy: -741.745256 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 8871289 moves confirmed later: 10246456 all moves confirmed: 19117745 percent of confirmed moves: 2.389718 current total energy: -748.494033 recalc. total energy: -748.494033 replica 4 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 9241535 moves confirmed later: 10748654 all moves confirmed: 19990189 percent of confirmed moves: 2.498774 current total energy: -755.654335 recalc. total energy: -755.654335 replica 8 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 8984031 moves confirmed later: 10381840 all moves confirmed: 19365871 percent of confirmed moves: 2.420734 current total energy: -755.107982 recalc. total energy: -755.107982 replica 10 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 8757735 moves confirmed later: 10091870 all moves confirmed: 18849605 percent of confirmed moves: 2.356201 current total energy: -744.717950 recalc. total energy: -744.717950 replica 6 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 8694985 moves confirmed later: 10005587 all moves confirmed: 18700572 percent of confirmed moves: 2.337572 current total energy: -716.367091 recalc. total energy: -716.367091 replica 2 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 8879323 moves confirmed later: 10257835 all moves confirmed: 19137158 percent of confirmed moves: 2.392145 current total energy: -710.303856 recalc. total energy: -710.303856 replica 5 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 8815663 moves confirmed later: 10170026 all moves confirmed: 18985689 percent of confirmed moves: 2.373211 current total energy: -739.181142 recalc. total energy: -739.181142 replica 3 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 8725722 moves confirmed later: 10038791 all moves confirmed: 18764513 percent of confirmed moves: 2.345564 current total energy: -721.205459 recalc. total energy: -721.205459 replica 1 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 8719852 moves confirmed later: 10037270 all moves confirmed: 18757122 percent of confirmed moves: 2.344640 current total energy: -698.935375 recalc. total energy: -698.935375 out arg RESULTS//1/Theta5_G39-G44_v11-8a44215d_01 Time of doing 8000000 iterations: 1887.133 seconds